REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qqo_1_A DATA FIRST_RESID 148 DATA SEQUENCE DcSKNFTSPN GTIESPGFPE KYPHNLDcTF TILAKPKMEI ILQFLIFDLE DATA SEQUENCE HXXXXXXXXD cKYDWLDIWD GIPHVGPLIG KYcGTKTPSE LRSSTGILSL DATA SEQUENCE TFHTDMAVAK DGFSARYYLV HXXXXXXXQc NVPLGMESGR IANEQISASS DATA SEQUENCE TYSDGRWTPQ QSRLHGDDNG WTPNLDSNKE YLQVDLRFLT MLTAIATQGA DATA SEQUENCE ISRETQNGYY VKSYKLEVST NGEDWMVYRH GKNHKVFQAN NDATEVVLNK DATA SEQUENCE LHAPLLTRFV RIRPQTWHSG IALRLELFGc RVTDAPcSNM LGMLSGLIAD DATA SEQUENCE SQISASSTQE YLWSPSAARL VSSRSGWFPR IPQAQPGEEW LQVDLGTPKT DATA SEQUENCE VKGVIIQGAR GGXXITAVEA RAFVRKFKVS YSLNGKDWEY IQDPRTQQPK DATA SEQUENCE LFEGNMHYDT PDIRRFDPIP AQYVRVYPER WSPAGIGMRL EVLGcDWT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 148 D HA 0.000 nan 4.640 nan 0.000 0.175 148 D C 0.000 176.299 176.300 -0.002 0.000 2.045 148 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 148 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 149 c N 2.335 120.929 118.600 -0.010 0.000 2.446 149 c HA 0.183 4.744 4.570 -0.015 0.000 0.279 149 c C 0.915 174.961 174.090 -0.074 0.000 1.366 149 c CA 0.571 56.898 56.329 -0.003 0.000 1.763 149 c CB -0.935 41.571 42.510 -0.007 0.000 1.929 149 c HN 0.574 nan 8.230 nan 0.000 0.509 150 S N 0.564 116.191 115.700 -0.122 0.000 2.601 150 S HA 0.485 4.946 4.470 -0.015 0.000 0.271 150 S C -0.600 173.926 174.600 -0.123 0.000 1.305 150 S CA 0.012 58.083 58.200 -0.216 0.000 1.022 150 S CB 0.775 63.883 63.200 -0.154 0.000 0.940 150 S HN 0.527 nan 8.310 nan 0.000 0.525 151 K N 1.493 121.833 120.400 -0.100 0.000 2.532 151 K HA 0.435 4.746 4.320 -0.015 0.000 0.265 151 K C -1.427 175.088 176.600 -0.142 0.000 0.948 151 K CA -0.979 55.249 56.287 -0.099 0.000 0.842 151 K CB 1.343 33.812 32.500 -0.052 0.000 1.392 151 K HN 0.376 nan 8.250 nan 0.000 0.436 152 N N 1.014 119.517 118.700 -0.329 0.000 2.417 152 N HA 0.539 5.270 4.740 -0.015 0.000 0.300 152 N C -1.361 173.805 175.510 -0.574 0.000 1.102 152 N CA -0.335 52.558 53.050 -0.261 0.000 0.886 152 N CB 0.775 39.182 38.487 -0.133 0.000 1.203 152 N HN 0.338 nan 8.380 nan 0.000 0.496 153 F N -0.579 119.354 119.950 -0.029 0.000 2.579 153 F HA 0.295 4.813 4.527 -0.015 0.000 0.325 153 F C 1.007 176.766 175.800 -0.069 0.000 1.162 153 F CA -0.681 57.292 58.000 -0.045 0.000 0.946 153 F CB 1.952 40.818 39.000 -0.224 0.000 1.211 153 F HN 0.482 nan 8.300 nan 0.000 0.447 154 T N -2.859 111.800 114.554 0.175 0.000 2.969 154 T HA 0.121 4.462 4.350 -0.015 0.000 0.258 154 T C 0.680 175.485 174.700 0.175 0.000 0.962 154 T CA -0.150 62.025 62.100 0.125 0.000 0.903 154 T CB 0.247 69.150 68.868 0.059 0.000 1.177 154 T HN 0.366 nan 8.240 nan 0.000 0.511 155 S N 2.775 118.617 115.700 0.236 0.000 2.562 155 S HA 0.254 4.715 4.470 -0.015 0.000 0.281 155 S C -1.439 173.263 174.600 0.170 0.000 1.333 155 S CA -1.224 57.078 58.200 0.170 0.000 1.052 155 S CB 0.890 64.172 63.200 0.137 0.000 0.884 155 S HN 0.026 nan 8.310 nan 0.000 0.506 156 P HA -0.091 nan 4.420 nan 0.000 0.218 156 P C -0.355 176.917 177.300 -0.047 0.000 1.150 156 P CA 1.423 64.553 63.100 0.051 0.000 0.841 156 P CB 0.080 31.799 31.700 0.033 0.000 0.784 157 N N -2.252 116.320 118.700 -0.212 0.000 2.331 157 N HA 0.585 5.316 4.740 -0.015 0.000 0.280 157 N C -0.279 174.794 175.510 -0.728 0.000 1.155 157 N CA -0.262 52.452 53.050 -0.561 0.000 0.822 157 N CB 2.384 40.685 38.487 -0.310 0.000 1.619 157 N HN -0.000 nan 8.380 nan 0.000 0.476 158 G N -0.850 107.232 108.800 -1.197 0.000 2.550 158 G HA2 0.536 4.487 3.960 -0.015 0.000 0.293 158 G HA3 0.536 4.487 3.960 -0.015 0.000 0.293 158 G C -1.641 172.866 174.900 -0.656 0.000 1.402 158 G CA -0.286 44.351 45.100 -0.771 0.000 0.784 158 G HN 0.332 nan 8.290 nan 0.000 0.482 159 T N 0.294 114.651 114.554 -0.328 0.000 2.863 159 T HA 0.695 5.036 4.350 -0.015 0.000 0.285 159 T C -0.547 173.945 174.700 -0.346 0.000 1.009 159 T CA -0.165 61.750 62.100 -0.309 0.000 0.989 159 T CB 1.058 69.802 68.868 -0.206 0.000 1.004 159 T HN 0.418 nan 8.240 nan 0.000 0.455 160 I N 3.161 123.461 120.570 -0.449 0.000 2.582 160 I HA 0.556 4.717 4.170 -0.015 0.000 0.292 160 I C -0.300 175.479 176.117 -0.563 0.000 1.066 160 I CA -0.753 60.216 61.300 -0.552 0.000 1.053 160 I CB 2.078 39.686 38.000 -0.654 0.000 1.241 160 I HN 0.709 nan 8.210 nan 0.000 0.421 161 E N 3.674 123.420 120.200 -0.756 0.000 2.437 161 E HA 0.436 4.777 4.350 -0.015 0.000 0.280 161 E C -1.453 174.404 176.600 -1.238 0.000 1.044 161 E CA -0.923 54.790 56.400 -1.145 0.000 0.826 161 E CB 1.685 30.934 29.700 -0.752 0.000 1.358 161 E HN 0.479 nan 8.360 nan 0.000 0.459 162 S N 0.827 115.637 115.700 -1.484 0.000 2.572 162 S HA 0.287 4.748 4.470 -0.015 0.000 0.279 162 S C -2.345 172.184 174.600 -0.118 0.000 1.341 162 S CA -1.033 56.721 58.200 -0.744 0.000 1.043 162 S CB 0.047 62.923 63.200 -0.540 0.000 0.887 162 S HN 0.373 nan 8.310 nan 0.000 0.516 163 P HA 0.262 nan 4.420 nan 0.000 0.263 163 P C 1.060 178.440 177.300 0.134 0.000 1.195 163 P CA 1.071 64.268 63.100 0.162 0.000 0.762 163 P CB 0.152 31.980 31.700 0.213 0.000 0.799 164 G N 2.737 111.593 108.800 0.094 0.000 2.175 164 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.244 164 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.244 164 G C 0.143 175.068 174.900 0.043 0.000 0.982 164 G CA -0.566 44.568 45.100 0.056 0.000 0.641 164 G HN 0.525 nan 8.290 nan 0.000 0.527 165 F N 3.024 122.931 119.950 -0.071 0.000 2.629 165 F HA 0.389 4.907 4.527 -0.016 0.000 0.377 165 F C -0.014 175.743 175.800 -0.072 0.000 1.101 165 F CA -0.332 57.609 58.000 -0.097 0.000 1.301 165 F CB 0.892 39.778 39.000 -0.190 0.000 1.062 165 F HN 0.003 nan 8.300 nan 0.000 0.583 166 P HA -0.002 nan 4.420 nan 0.000 0.255 166 P C -0.429 176.497 177.300 -0.624 0.000 1.301 166 P CA 0.315 62.650 63.100 -1.274 0.000 0.817 166 P CB 0.019 31.187 31.700 -0.886 0.000 1.259 167 E N 1.241 121.244 120.200 -0.327 0.000 2.409 167 E HA 0.093 4.434 4.350 -0.015 0.000 0.257 167 E C 0.371 176.868 176.600 -0.171 0.000 1.150 167 E CA -0.157 56.123 56.400 -0.200 0.000 0.942 167 E CB 0.884 30.517 29.700 -0.113 0.000 0.979 167 E HN 0.205 nan 8.360 nan 0.000 0.447 168 K N 1.235 121.541 120.400 -0.156 0.000 2.469 168 K HA -0.031 4.280 4.320 -0.015 0.000 0.274 168 K C -0.032 176.501 176.600 -0.111 0.000 0.983 168 K CA 0.285 56.460 56.287 -0.186 0.000 0.974 168 K CB 0.038 32.398 32.500 -0.234 0.000 0.913 168 K HN 0.411 nan 8.250 nan 0.000 0.493 169 Y N 0.275 120.577 120.300 0.003 0.000 2.336 169 Y HA 0.328 4.868 4.550 -0.016 0.000 0.331 169 Y C -2.326 173.515 175.900 -0.098 0.000 1.211 169 Y CA -2.943 55.187 58.100 0.049 0.000 1.346 169 Y CB -0.277 38.339 38.460 0.260 0.000 1.271 169 Y HN 0.414 nan 8.280 nan 0.000 0.538 170 P HA 0.062 nan 4.420 nan 0.000 0.271 170 P C -0.699 176.550 177.300 -0.085 0.000 1.233 170 P CA 0.034 63.096 63.100 -0.064 0.000 0.789 170 P CB 0.496 32.208 31.700 0.021 0.000 0.951 171 H N 1.058 120.166 119.070 0.063 0.000 2.508 171 H HA 0.207 4.753 4.556 -0.016 0.000 0.358 171 H C 0.797 176.082 175.328 -0.072 0.000 1.212 171 H CA 0.052 56.098 56.048 -0.003 0.000 1.356 171 H CB 0.227 29.980 29.762 -0.016 0.000 1.525 171 H HN 0.487 nan 8.280 nan 0.000 0.578 172 N N 0.175 118.869 118.700 -0.011 0.000 2.754 172 N HA -0.199 4.532 4.740 -0.015 0.000 0.248 172 N C -0.625 174.791 175.510 -0.157 0.000 1.093 172 N CA 0.345 53.332 53.050 -0.104 0.000 0.699 172 N CB -1.489 36.981 38.487 -0.027 0.000 1.016 172 N HN 0.440 nan 8.380 nan 0.000 0.552 173 L N 0.439 121.502 121.223 -0.267 0.000 2.357 173 L HA 0.385 4.716 4.340 -0.015 0.000 0.273 173 L C 0.457 177.140 176.870 -0.311 0.000 1.080 173 L CA -0.099 54.593 54.840 -0.246 0.000 0.803 173 L CB 0.923 42.829 42.059 -0.254 0.000 1.174 173 L HN -0.044 nan 8.230 nan 0.000 0.443 174 D N 1.803 122.120 120.400 -0.139 0.000 2.323 174 D HA 0.250 4.881 4.640 -0.015 0.000 0.242 174 D C -1.323 174.966 176.300 -0.017 0.000 1.347 174 D CA -0.210 53.760 54.000 -0.049 0.000 0.988 174 D CB 1.559 42.382 40.800 0.039 0.000 1.314 174 D HN 0.404 nan 8.370 nan 0.000 0.564 175 c N 1.053 119.652 118.600 -0.001 0.000 2.435 175 c HA 0.732 5.293 4.570 -0.015 0.000 0.333 175 c C 0.625 174.615 174.090 -0.167 0.000 1.202 175 c CA -0.549 55.702 56.329 -0.130 0.000 1.830 175 c CB 1.511 43.895 42.510 -0.210 0.000 2.326 175 c HN 0.404 nan 8.230 nan 0.000 0.507 176 T N 2.232 116.604 114.554 -0.303 0.000 2.809 176 T HA 0.533 4.874 4.350 -0.015 0.000 0.284 176 T C -0.904 173.611 174.700 -0.309 0.000 0.992 176 T CA 0.024 62.027 62.100 -0.162 0.000 0.957 176 T CB 0.214 69.056 68.868 -0.043 0.000 0.942 176 T HN 0.416 nan 8.240 nan 0.000 0.439 177 F N 2.094 122.198 119.950 0.257 0.000 2.388 177 F HA 0.465 4.982 4.527 -0.017 0.000 0.358 177 F C 0.849 176.796 175.800 0.244 0.000 1.122 177 F CA -0.847 57.340 58.000 0.312 0.000 1.056 177 F CB 1.521 40.736 39.000 0.358 0.000 1.155 177 F HN 0.327 nan 8.300 nan 0.000 0.461 178 T N 4.938 119.712 114.554 0.367 0.000 2.792 178 T HA 0.586 4.927 4.350 -0.015 0.000 0.280 178 T C -0.237 174.584 174.700 0.200 0.000 0.990 178 T CA -0.482 61.748 62.100 0.217 0.000 0.960 178 T CB 1.126 70.059 68.868 0.109 0.000 0.939 178 T HN 0.285 nan 8.240 nan 0.000 0.439 179 I N 3.673 124.277 120.570 0.056 0.000 2.336 179 I HA 0.427 4.588 4.170 -0.015 0.000 0.292 179 I C -0.490 175.596 176.117 -0.051 0.000 0.991 179 I CA -0.698 60.538 61.300 -0.108 0.000 1.227 179 I CB 1.038 38.816 38.000 -0.370 0.000 1.366 179 I HN 0.337 nan 8.210 nan 0.000 0.466 180 L N 6.328 127.528 121.223 -0.037 0.000 2.341 180 L HA 0.835 5.166 4.340 -0.015 0.000 0.278 180 L C -0.235 176.629 176.870 -0.009 0.000 1.005 180 L CA -0.479 54.354 54.840 -0.012 0.000 0.818 180 L CB 1.828 43.888 42.059 0.001 0.000 1.259 180 L HN 0.695 nan 8.230 nan 0.000 0.418 181 A N 3.395 126.209 122.820 -0.010 0.000 2.435 181 A HA 0.700 5.011 4.320 -0.015 0.000 0.304 181 A C -0.825 176.752 177.584 -0.013 0.000 1.064 181 A CA -0.766 51.266 52.037 -0.009 0.000 0.727 181 A CB 1.564 20.552 19.000 -0.020 0.000 1.284 181 A HN 0.672 nan 8.150 nan 0.000 0.415 182 K N 0.969 121.361 120.400 -0.013 0.000 2.102 182 K HA 0.448 4.759 4.320 -0.015 0.000 0.244 182 K C -2.419 174.169 176.600 -0.020 0.000 1.021 182 K CA -1.505 54.776 56.287 -0.010 0.000 0.913 182 K CB 0.193 32.692 32.500 -0.000 0.000 1.062 182 K HN 0.431 nan 8.250 nan 0.000 0.485 183 P HA 0.026 nan 4.420 nan 0.000 0.270 183 P C -0.817 176.473 177.300 -0.018 0.000 1.223 183 P CA 0.107 63.198 63.100 -0.015 0.000 0.785 183 P CB 0.399 32.097 31.700 -0.004 0.000 0.923 184 K N -1.807 118.580 120.400 -0.021 0.000 3.529 184 K HA -0.150 4.161 4.320 -0.015 0.000 0.313 184 K C -0.121 176.449 176.600 -0.050 0.000 1.316 184 K CA 0.812 57.090 56.287 -0.014 0.000 0.988 184 K CB -1.275 31.240 32.500 0.024 0.000 1.252 184 K HN 0.455 nan 8.250 nan 0.000 0.438 185 M N 1.265 120.813 119.600 -0.086 0.000 2.157 185 M HA 0.215 4.686 4.480 -0.015 0.000 0.354 185 M C 0.095 176.340 176.300 -0.091 0.000 1.170 185 M CA -0.064 55.155 55.300 -0.135 0.000 1.060 185 M CB 1.327 33.844 32.600 -0.139 0.000 1.615 185 M HN 0.053 nan 8.290 nan 0.000 0.460 186 E N 2.999 123.147 120.200 -0.086 0.000 2.249 186 E HA 0.462 4.803 4.350 -0.015 0.000 0.280 186 E C -1.152 175.423 176.600 -0.041 0.000 1.016 186 E CA -0.444 55.911 56.400 -0.076 0.000 0.830 186 E CB 1.135 30.792 29.700 -0.071 0.000 1.081 186 E HN 0.581 nan 8.360 nan 0.000 0.395 187 I N 5.852 126.394 120.570 -0.047 0.000 2.331 187 I HA 0.264 4.425 4.170 -0.015 0.000 0.292 187 I C -0.239 175.894 176.117 0.027 0.000 0.998 187 I CA -0.486 60.819 61.300 0.008 0.000 1.267 187 I CB 0.842 38.831 38.000 -0.018 0.000 1.386 187 I HN 0.446 nan 8.210 nan 0.000 0.476 188 I N 7.264 127.897 120.570 0.105 0.000 2.389 188 I HA 0.339 4.500 4.170 -0.015 0.000 0.288 188 I C -0.858 175.350 176.117 0.152 0.000 0.999 188 I CA -0.695 60.675 61.300 0.116 0.000 1.129 188 I CB 1.982 40.058 38.000 0.127 0.000 1.288 188 I HN 0.347 nan 8.210 nan 0.000 0.444 189 L N 7.209 128.486 121.223 0.090 0.000 2.349 189 L HA 0.494 4.825 4.340 -0.015 0.000 0.278 189 L C -0.996 175.878 176.870 0.007 0.000 0.996 189 L CA 0.071 54.921 54.840 0.017 0.000 0.825 189 L CB 1.501 43.553 42.059 -0.012 0.000 1.243 189 L HN 0.546 nan 8.230 nan 0.000 0.412 190 Q N 4.896 124.659 119.800 -0.063 0.000 2.304 190 Q HA 0.438 4.769 4.340 -0.015 0.000 0.270 190 Q C -1.504 174.409 176.000 -0.145 0.000 1.035 190 Q CA -0.538 55.257 55.803 -0.014 0.000 0.781 190 Q CB 2.370 31.141 28.738 0.055 0.000 1.261 190 Q HN 0.451 nan 8.270 nan 0.000 0.444 191 F N 1.688 121.596 119.950 -0.070 0.000 2.394 191 F HA 0.176 4.697 4.527 -0.010 0.000 0.340 191 F C 0.705 176.491 175.800 -0.023 0.000 1.105 191 F CA -0.340 57.624 58.000 -0.060 0.000 1.124 191 F CB 0.909 39.840 39.000 -0.114 0.000 1.145 191 F HN 0.505 nan 8.300 nan 0.000 0.505 192 L N 2.597 123.889 121.223 0.114 0.000 2.349 192 L HA 0.288 4.619 4.340 -0.015 0.000 0.200 192 L C -0.059 176.893 176.870 0.136 0.000 1.064 192 L CA 0.643 55.532 54.840 0.081 0.000 0.821 192 L CB -0.155 41.909 42.059 0.007 0.000 1.027 192 L HN 0.350 nan 8.230 nan 0.000 0.476 193 I N -1.679 118.991 120.570 0.166 0.000 2.608 193 I HA 0.414 4.575 4.170 -0.015 0.000 0.295 193 I C -1.356 174.989 176.117 0.379 0.000 1.049 193 I CA -0.554 60.889 61.300 0.238 0.000 1.063 193 I CB 2.223 40.389 38.000 0.277 0.000 1.248 193 I HN -0.191 nan 8.210 nan 0.000 0.424 194 F N 4.608 124.667 119.950 0.181 0.000 2.630 194 F HA 0.533 5.050 4.527 -0.018 0.000 0.325 194 F C -1.553 174.350 175.800 0.173 0.000 1.184 194 F CA -0.462 57.637 58.000 0.166 0.000 1.011 194 F CB 1.409 40.404 39.000 -0.008 0.000 1.268 194 F HN 0.420 nan 8.300 nan 0.000 0.480 195 D N 5.905 126.199 120.400 -0.177 0.000 2.312 195 D HA 0.436 5.067 4.640 -0.015 0.000 0.229 195 D C -2.062 174.251 176.300 0.021 0.000 1.337 195 D CA -0.008 53.990 54.000 -0.003 0.000 0.964 195 D CB 0.981 41.849 40.800 0.113 0.000 1.456 195 D HN 0.345 nan 8.370 nan 0.000 0.547 196 L N 1.599 122.828 121.223 0.010 0.000 2.341 196 L HA 0.484 4.815 4.340 -0.015 0.000 0.267 196 L C 0.416 177.472 176.870 0.310 0.000 1.009 196 L CA -0.860 54.127 54.840 0.246 0.000 0.819 196 L CB 1.746 43.880 42.059 0.125 0.000 1.323 196 L HN 0.326 nan 8.230 nan 0.000 0.425 197 E N 2.342 122.774 120.200 0.386 0.000 2.502 197 E HA -0.051 4.290 4.350 -0.015 0.000 0.261 197 E C -0.765 176.053 176.600 0.364 0.000 0.974 197 E CA 0.168 56.766 56.400 0.329 0.000 0.936 197 E CB 0.408 30.293 29.700 0.308 0.000 0.926 197 E HN 0.604 nan 8.360 nan 0.000 0.459 208 c N 3.310 121.889 118.600 -0.036 0.000 2.494 208 c HA 0.181 4.742 4.570 -0.015 0.000 0.424 208 c C 1.659 175.805 174.090 0.093 0.000 1.188 208 c CA -0.614 55.766 56.329 0.085 0.000 1.620 208 c CB -0.885 41.695 42.510 0.118 0.000 1.706 208 c HN 0.492 nan 8.230 nan 0.000 0.543 209 K N -0.576 119.818 120.400 -0.011 0.000 2.314 209 K HA 0.069 4.380 4.320 -0.015 0.000 0.198 209 K C 0.687 177.403 176.600 0.193 0.000 1.045 209 K CA 1.047 57.283 56.287 -0.085 0.000 0.988 209 K CB 0.152 32.411 32.500 -0.400 0.000 0.783 209 K HN 0.628 nan 8.250 nan 0.000 0.484 210 Y N 0.961 121.496 120.300 0.391 0.000 2.687 210 Y HA 0.187 4.735 4.550 -0.002 0.000 0.246 210 Y C 0.233 176.305 175.900 0.287 0.000 1.061 210 Y CA -1.017 57.266 58.100 0.305 0.000 1.400 210 Y CB 0.552 39.116 38.460 0.174 0.000 1.325 210 Y HN -0.066 nan 8.280 nan 0.000 0.498 211 D N -0.800 119.864 120.400 0.440 0.000 2.252 211 D HA 0.302 4.933 4.640 -0.015 0.000 0.245 211 D C -1.198 175.333 176.300 0.385 0.000 1.009 211 D CA -0.101 54.003 54.000 0.174 0.000 0.870 211 D CB 1.771 42.655 40.800 0.141 0.000 1.251 211 D HN 0.318 nan 8.370 nan 0.000 0.460 212 W N 0.822 122.256 121.300 0.222 0.000 3.153 212 W HA 0.551 5.211 4.660 -0.000 0.000 0.316 212 W C -2.493 174.237 176.519 0.352 0.000 1.255 212 W CA -1.187 56.316 57.345 0.262 0.000 1.192 212 W CB 0.504 30.069 29.460 0.176 0.000 1.400 212 W HN 0.201 nan 8.180 nan 0.000 0.568 213 L N 3.473 125.096 121.223 0.667 0.000 2.319 213 L HA 0.531 4.862 4.340 -0.015 0.000 0.281 213 L C -1.028 176.119 176.870 0.462 0.000 1.005 213 L CA -0.220 54.948 54.840 0.546 0.000 0.828 213 L CB 0.901 43.149 42.059 0.316 0.000 1.227 213 L HN 0.409 nan 8.230 nan 0.000 0.415 214 D N 5.495 126.140 120.400 0.408 0.000 2.177 214 D HA 0.487 5.118 4.640 -0.015 0.000 0.247 214 D C -0.349 175.881 176.300 -0.115 0.000 1.063 214 D CA 0.295 54.290 54.000 -0.009 0.000 0.867 214 D CB 1.810 42.544 40.800 -0.110 0.000 1.168 214 D HN 0.388 nan 8.370 nan 0.000 0.445 215 I N 1.600 122.001 120.570 -0.282 0.000 2.433 215 I HA 0.425 4.586 4.170 -0.015 0.000 0.292 215 I C -0.828 175.079 176.117 -0.349 0.000 1.001 215 I CA -0.850 60.373 61.300 -0.128 0.000 1.119 215 I CB 1.435 39.474 38.000 0.065 0.000 1.289 215 I HN 0.141 nan 8.210 nan 0.000 0.438 216 W N 3.876 125.214 121.300 0.064 0.000 2.739 216 W HA 0.277 4.931 4.660 -0.009 0.000 0.331 216 W C -0.121 176.436 176.519 0.063 0.000 1.049 216 W CA -0.586 56.775 57.345 0.027 0.000 1.234 216 W CB 1.210 30.674 29.460 0.006 0.000 1.404 216 W HN 0.340 nan 8.180 nan 0.000 0.477 217 D N 2.220 122.793 120.400 0.287 0.000 2.688 217 D HA 0.398 5.029 4.640 -0.015 0.000 0.228 217 D C 0.688 177.123 176.300 0.224 0.000 1.116 217 D CA 1.418 55.578 54.000 0.267 0.000 1.023 217 D CB -0.385 40.540 40.800 0.208 0.000 1.100 217 D HN 0.580 nan 8.370 nan 0.000 0.487 218 G N 1.298 110.224 108.800 0.211 0.000 2.250 218 G HA2 -0.134 3.817 3.960 -0.015 0.000 0.189 218 G HA3 -0.134 3.817 3.960 -0.015 0.000 0.189 218 G C -0.499 174.458 174.900 0.096 0.000 1.298 218 G CA -0.592 44.583 45.100 0.126 0.000 1.246 218 G HN 0.283 nan 8.290 nan 0.000 0.513 219 I N 3.380 123.951 120.570 0.002 0.000 2.474 219 I HA 0.339 4.500 4.170 -0.015 0.000 0.287 219 I C -1.920 173.980 176.117 -0.360 0.000 1.048 219 I CA -1.759 59.474 61.300 -0.112 0.000 1.383 219 I CB 1.748 39.690 38.000 -0.097 0.000 1.412 219 I HN 0.129 nan 8.210 nan 0.000 0.531 220 P HA -0.005 nan 4.420 nan 0.000 0.261 220 P C -0.522 176.095 177.300 -1.138 0.000 1.183 220 P CA 0.592 62.801 63.100 -1.485 0.000 0.761 220 P CB 0.063 31.289 31.700 -0.790 0.000 0.785 221 H N -0.471 117.569 119.070 -1.717 0.000 3.366 221 H HA -0.182 4.364 4.556 -0.017 0.000 0.233 221 H C 0.754 175.860 175.328 -0.369 0.000 1.102 221 H CA 0.856 56.446 56.048 -0.763 0.000 1.184 221 H CB -2.192 27.345 29.762 -0.375 0.000 1.216 221 H HN 0.190 nan 8.280 nan 0.000 0.317 222 V N -1.526 118.215 119.914 -0.289 0.000 2.950 222 V HA 0.263 4.374 4.120 -0.015 0.000 0.231 222 V C 1.960 178.034 176.094 -0.033 0.000 1.205 222 V CA 0.752 62.984 62.300 -0.113 0.000 1.239 222 V CB 0.106 31.867 31.823 -0.103 0.000 1.050 222 V HN 0.514 nan 8.190 nan 0.000 0.498 223 G N 1.124 109.915 108.800 -0.014 0.000 2.580 223 G HA2 0.452 4.403 3.960 -0.015 0.000 0.278 223 G HA3 0.452 4.403 3.960 -0.015 0.000 0.278 223 G C -2.815 172.230 174.900 0.242 0.000 1.212 223 G CA -0.965 44.196 45.100 0.102 0.000 0.939 223 G HN 0.231 nan 8.290 nan 0.000 0.513 224 P HA 0.121 nan 4.420 nan 0.000 0.269 224 P C -0.251 177.183 177.300 0.224 0.000 1.209 224 P CA -0.494 62.717 63.100 0.184 0.000 0.776 224 P CB 0.726 32.472 31.700 0.076 0.000 0.876 225 L N 4.010 125.269 121.223 0.060 0.000 2.361 225 L HA 0.153 4.484 4.340 -0.015 0.000 0.278 225 L C 0.949 177.647 176.870 -0.286 0.000 1.113 225 L CA 0.422 55.049 54.840 -0.354 0.000 0.849 225 L CB -0.326 41.403 42.059 -0.550 0.000 1.155 225 L HN 0.372 nan 8.230 nan 0.000 0.452 226 I N 3.608 123.983 120.570 -0.325 0.000 2.400 226 I HA 0.195 4.356 4.170 -0.015 0.000 0.248 226 I C 1.135 177.074 176.117 -0.296 0.000 1.109 226 I CA 0.832 61.945 61.300 -0.311 0.000 1.425 226 I CB -0.248 37.569 38.000 -0.305 0.000 1.094 226 I HN 0.766 nan 8.210 nan 0.000 0.425 227 G N 0.553 109.141 108.800 -0.354 0.000 2.547 227 G HA2 0.360 4.311 3.960 -0.015 0.000 0.291 227 G HA3 0.360 4.311 3.960 -0.015 0.000 0.291 227 G C -1.706 172.794 174.900 -0.667 0.000 1.471 227 G CA -0.605 44.159 45.100 -0.560 0.000 0.798 227 G HN -0.082 nan 8.290 nan 0.000 0.504 228 K N 0.454 120.389 120.400 -0.775 0.000 2.413 228 K HA 0.664 4.975 4.320 -0.015 0.000 0.257 228 K C -1.601 174.662 176.600 -0.560 0.000 0.946 228 K CA -0.757 55.222 56.287 -0.512 0.000 0.823 228 K CB 1.206 33.446 32.500 -0.434 0.000 1.109 228 K HN 0.482 nan 8.250 nan 0.000 0.427 229 Y N 2.675 122.979 120.300 0.007 0.000 2.409 229 Y HA 0.485 5.033 4.550 -0.003 0.000 0.343 229 Y C 0.199 176.311 175.900 0.353 0.000 0.973 229 Y CA -0.609 57.517 58.100 0.044 0.000 1.064 229 Y CB 1.569 39.870 38.460 -0.264 0.000 1.207 229 Y HN 0.782 nan 8.280 nan 0.000 0.452 230 c N -0.490 118.418 118.600 0.514 0.000 3.292 230 c HA 0.987 5.548 4.570 -0.015 0.000 0.369 230 c C 0.675 175.062 174.090 0.494 0.000 1.664 230 c CA -0.467 56.180 56.329 0.530 0.000 1.204 230 c CB 1.231 43.992 42.510 0.417 0.000 1.978 230 c HN 1.500 nan 8.230 nan 0.000 0.435 231 G N 0.766 109.799 108.800 0.389 0.000 2.569 231 G HA2 0.023 3.974 3.960 -0.015 0.000 0.259 231 G HA3 0.023 3.974 3.960 -0.015 0.000 0.259 231 G C 0.537 175.627 174.900 0.318 0.000 1.263 231 G CA 1.153 46.445 45.100 0.320 0.000 0.928 231 G HN 2.548 nan 8.290 nan 0.000 0.572 232 T N -2.397 112.304 114.554 0.246 0.000 3.054 232 T HA 0.461 4.802 4.350 -0.015 0.000 0.255 232 T C 0.780 175.627 174.700 0.244 0.000 1.035 232 T CA 1.170 63.406 62.100 0.226 0.000 0.941 232 T CB 0.338 69.287 68.868 0.134 0.000 1.026 232 T HN 0.469 nan 8.240 nan 0.000 0.533 233 K N 4.233 124.772 120.400 0.231 0.000 2.253 233 K HA 0.341 4.652 4.320 -0.015 0.000 0.277 233 K C 0.208 176.797 176.600 -0.018 0.000 1.053 233 K CA -0.523 55.825 56.287 0.102 0.000 0.892 233 K CB 0.727 33.258 32.500 0.053 0.000 1.102 233 K HN 0.438 nan 8.250 nan 0.000 0.469 234 T N 2.838 117.357 114.554 -0.059 0.000 2.916 234 T HA 0.311 4.652 4.350 -0.015 0.000 0.303 234 T C -2.133 172.225 174.700 -0.570 0.000 1.025 234 T CA -1.369 60.548 62.100 -0.305 0.000 1.142 234 T CB 0.393 69.240 68.868 -0.036 0.000 0.947 234 T HN 0.289 nan 8.240 nan 0.000 0.544 235 P HA 0.188 nan 4.420 nan 0.000 0.269 235 P C 0.093 177.108 177.300 -0.475 0.000 1.209 235 P CA -0.292 62.156 63.100 -1.087 0.000 0.776 235 P CB 0.448 30.952 31.700 -1.993 0.000 0.876 236 S N 1.029 116.554 115.700 -0.292 0.000 2.576 236 S HA -0.005 4.456 4.470 -0.015 0.000 0.272 236 S C 0.199 174.765 174.600 -0.057 0.000 1.352 236 S CA -0.449 57.681 58.200 -0.117 0.000 1.021 236 S CB -0.018 63.142 63.200 -0.068 0.000 0.887 236 S HN 0.454 nan 8.310 nan 0.000 0.542 237 E N 1.789 121.990 120.200 0.001 0.000 2.392 237 E HA 0.269 4.610 4.350 -0.015 0.000 0.264 237 E C -1.034 175.606 176.600 0.065 0.000 1.024 237 E CA -0.044 56.383 56.400 0.044 0.000 0.903 237 E CB 0.412 30.131 29.700 0.031 0.000 0.963 237 E HN 0.494 nan 8.360 nan 0.000 0.432 238 L N 4.358 125.644 121.223 0.104 0.000 2.386 238 L HA 0.515 4.846 4.340 -0.015 0.000 0.271 238 L C -0.195 176.756 176.870 0.135 0.000 0.993 238 L CA -0.699 54.255 54.840 0.188 0.000 0.819 238 L CB 1.934 44.147 42.059 0.257 0.000 1.294 238 L HN 0.456 nan 8.230 nan 0.000 0.414 239 R N 1.797 122.356 120.500 0.100 0.000 2.422 239 R HA 0.382 4.713 4.340 -0.015 0.000 0.307 239 R C -0.957 175.107 176.300 -0.393 0.000 1.004 239 R CA -0.316 55.740 56.100 -0.074 0.000 0.882 239 R CB 2.114 32.377 30.300 -0.062 0.000 1.164 239 R HN 0.556 nan 8.270 nan 0.000 0.489 240 S N 0.784 116.229 115.700 -0.425 0.000 2.475 240 S HA 0.228 4.689 4.470 -0.015 0.000 0.298 240 S C 0.728 175.094 174.600 -0.390 0.000 1.119 240 S CA -0.526 57.237 58.200 -0.728 0.000 1.085 240 S CB 1.327 64.277 63.200 -0.417 0.000 1.028 240 S HN 0.614 nan 8.310 nan 0.000 0.489 241 S N 2.634 118.100 115.700 -0.389 0.000 2.663 241 S HA 0.149 4.610 4.470 -0.015 0.000 0.243 241 S C 0.890 175.406 174.600 -0.139 0.000 1.009 241 S CA -0.221 57.855 58.200 -0.206 0.000 0.988 241 S CB -0.051 63.046 63.200 -0.172 0.000 0.896 241 S HN 0.660 nan 8.310 nan 0.000 0.502 242 T N 1.317 115.789 114.554 -0.135 0.000 3.023 242 T HA 0.324 4.665 4.350 -0.015 0.000 0.266 242 T C 1.724 176.408 174.700 -0.027 0.000 1.093 242 T CA 1.059 63.130 62.100 -0.048 0.000 1.129 242 T CB -0.423 68.453 68.868 0.012 0.000 0.899 242 T HN 0.987 nan 8.240 nan 0.000 0.491 243 G N 1.147 109.924 108.800 -0.039 0.000 2.217 243 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.246 243 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.246 243 G C 0.100 174.995 174.900 -0.009 0.000 0.990 243 G CA 0.116 45.201 45.100 -0.024 0.000 0.627 243 G HN 0.613 nan 8.290 nan 0.000 0.522 244 I N -0.070 120.505 120.570 0.008 0.000 2.610 244 I HA 0.703 4.864 4.170 -0.015 0.000 0.289 244 I C -1.743 174.413 176.117 0.066 0.000 1.163 244 I CA -1.267 60.050 61.300 0.028 0.000 1.044 244 I CB 1.585 39.605 38.000 0.033 0.000 1.251 244 I HN 0.107 nan 8.210 nan 0.000 0.424 245 L N 6.845 128.109 121.223 0.068 0.000 2.381 245 L HA 0.642 4.973 4.340 -0.015 0.000 0.274 245 L C -1.046 175.910 176.870 0.144 0.000 0.988 245 L CA 0.147 55.062 54.840 0.124 0.000 0.824 245 L CB 2.135 44.252 42.059 0.097 0.000 1.263 245 L HN 0.597 nan 8.230 nan 0.000 0.410 246 S N 4.705 120.543 115.700 0.231 0.000 2.568 246 S HA 0.894 5.355 4.470 -0.015 0.000 0.302 246 S C -1.150 173.685 174.600 0.391 0.000 1.082 246 S CA -0.558 57.813 58.200 0.286 0.000 1.009 246 S CB 1.798 65.150 63.200 0.254 0.000 1.069 246 S HN 0.423 nan 8.310 nan 0.000 0.500 247 L N 1.873 123.351 121.223 0.424 0.000 2.410 247 L HA 0.582 4.913 4.340 -0.015 0.000 0.270 247 L C -0.132 177.056 176.870 0.530 0.000 0.983 247 L CA -0.448 54.671 54.840 0.466 0.000 0.822 247 L CB 2.179 44.479 42.059 0.402 0.000 1.285 247 L HN 0.799 nan 8.230 nan 0.000 0.409 248 T N -0.760 114.127 114.554 0.556 0.000 2.786 248 T HA 0.622 4.963 4.350 -0.015 0.000 0.283 248 T C -0.830 174.193 174.700 0.538 0.000 0.992 248 T CA -0.432 61.968 62.100 0.499 0.000 0.954 248 T CB 1.046 70.225 68.868 0.519 0.000 0.934 248 T HN 0.233 nan 8.240 nan 0.000 0.440 249 F N 3.927 124.051 119.950 0.290 0.000 2.411 249 F HA 0.575 5.092 4.527 -0.017 0.000 0.352 249 F C -0.412 175.400 175.800 0.019 0.000 1.123 249 F CA -1.428 56.696 58.000 0.206 0.000 1.044 249 F CB 0.919 40.173 39.000 0.423 0.000 1.135 249 F HN 0.891 nan 8.300 nan 0.000 0.461 250 H N 3.435 122.075 119.070 -0.717 0.000 2.489 250 H HA 0.603 5.150 4.556 -0.014 0.000 0.343 250 H C -0.922 173.735 175.328 -1.118 0.000 1.086 250 H CA -0.227 55.238 56.048 -0.970 0.000 1.198 250 H CB 1.369 30.267 29.762 -1.440 0.000 1.490 250 H HN 0.688 nan 8.280 nan 0.000 0.504 251 T N 2.154 115.896 114.554 -1.353 0.000 2.893 251 T HA 0.395 4.736 4.350 -0.015 0.000 0.291 251 T C -0.356 173.917 174.700 -0.712 0.000 1.028 251 T CA -1.040 60.535 62.100 -0.875 0.000 0.995 251 T CB 1.832 70.354 68.868 -0.576 0.000 1.051 251 T HN 0.649 nan 8.240 nan 0.000 0.470 252 D N 2.617 122.834 120.400 -0.305 0.000 2.539 252 D HA 0.207 4.838 4.640 -0.015 0.000 0.280 252 D C 1.902 178.163 176.300 -0.065 0.000 1.208 252 D CA -1.052 52.869 54.000 -0.131 0.000 1.088 252 D CB 0.266 41.089 40.800 0.038 0.000 1.149 252 D HN 0.519 nan 8.370 nan 0.000 0.596 253 M N -1.026 118.521 119.600 -0.089 0.000 2.374 253 M HA 0.218 4.689 4.480 -0.015 0.000 0.264 253 M C 0.050 176.100 176.300 -0.418 0.000 1.067 253 M CA 0.858 56.063 55.300 -0.158 0.000 1.103 253 M CB -1.119 31.414 32.600 -0.111 0.000 1.402 253 M HN 0.402 nan 8.290 nan 0.000 0.444 254 A N -0.090 122.495 122.820 -0.392 0.000 2.566 254 A HA 0.672 4.983 4.320 -0.015 0.000 0.292 254 A C -0.356 177.104 177.584 -0.208 0.000 1.112 254 A CA -0.258 51.462 52.037 -0.528 0.000 0.707 254 A CB 1.335 20.143 19.000 -0.320 0.000 1.302 254 A HN 0.651 nan 8.150 nan 0.000 0.409 255 V N -1.773 118.107 119.914 -0.057 0.000 3.411 255 V HA 0.193 4.304 4.120 -0.015 0.000 0.484 255 V C 0.170 176.367 176.094 0.171 0.000 0.682 255 V CA 0.732 63.070 62.300 0.064 0.000 2.023 255 V CB -1.797 30.014 31.823 -0.021 0.000 2.468 255 V HN 2.500 nan 8.190 nan 0.000 0.502 256 A N 6.054 128.884 122.820 0.017 0.000 2.454 256 A HA 1.043 5.354 4.320 -0.015 0.000 0.302 256 A C -0.396 176.882 177.584 -0.509 0.000 1.079 256 A CA -0.798 50.972 52.037 -0.445 0.000 0.731 256 A CB 2.299 20.974 19.000 -0.543 0.000 1.299 256 A HN 0.705 nan 8.150 nan 0.000 0.413 257 K N -0.216 119.645 120.400 -0.898 0.000 2.126 257 K HA 0.347 4.658 4.320 -0.015 0.000 0.245 257 K C -0.417 176.008 176.600 -0.292 0.000 1.068 257 K CA -0.649 55.431 56.287 -0.345 0.000 0.877 257 K CB 0.245 32.725 32.500 -0.034 0.000 1.406 257 K HN 0.549 nan 8.250 nan 0.000 0.490 258 D N 0.332 120.706 120.400 -0.044 0.000 2.219 258 D HA 0.017 4.648 4.640 -0.015 0.000 0.205 258 D C 1.133 177.592 176.300 0.265 0.000 0.970 258 D CA 1.617 55.634 54.000 0.027 0.000 0.851 258 D CB -0.004 40.822 40.800 0.044 0.000 0.943 258 D HN 0.768 nan 8.370 nan 0.000 0.488 259 G N 0.292 109.326 108.800 0.391 0.000 2.488 259 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.237 259 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.237 259 G C -0.410 174.644 174.900 0.257 0.000 1.209 259 G CA -0.171 45.197 45.100 0.446 0.000 0.929 259 G HN 0.370 nan 8.290 nan 0.000 0.578 260 F N -1.084 118.814 119.950 -0.086 0.000 2.626 260 F HA 0.894 5.413 4.527 -0.012 0.000 0.311 260 F C -0.293 175.120 175.800 -0.645 0.000 1.088 260 F CA -0.572 57.310 58.000 -0.196 0.000 0.949 260 F CB 1.912 40.912 39.000 0.000 0.000 1.322 260 F HN 1.118 nan 8.300 nan 0.000 0.461 261 S N 1.372 116.807 115.700 -0.442 0.000 2.575 261 S HA 0.884 5.345 4.470 -0.015 0.000 0.278 261 S C -1.262 173.167 174.600 -0.285 0.000 1.139 261 S CA 0.020 57.814 58.200 -0.677 0.000 0.954 261 S CB 1.075 63.667 63.200 -1.014 0.000 1.054 261 S HN 1.454 nan 8.310 nan 0.000 0.483 262 A N 4.232 126.821 122.820 -0.384 0.000 2.479 262 A HA 0.971 5.282 4.320 -0.015 0.000 0.296 262 A C -1.231 176.097 177.584 -0.425 0.000 1.121 262 A CA -0.894 50.826 52.037 -0.528 0.000 0.743 262 A CB 1.400 19.789 19.000 -1.018 0.000 1.323 262 A HN 0.675 nan 8.150 nan 0.000 0.415 263 R N 0.349 120.620 120.500 -0.382 0.000 2.621 263 R HA 0.488 4.819 4.340 -0.015 0.000 0.292 263 R C -1.761 174.291 176.300 -0.413 0.000 0.969 263 R CA -0.313 55.532 56.100 -0.426 0.000 0.887 263 R CB 1.426 31.524 30.300 -0.336 0.000 1.180 263 R HN 0.847 nan 8.270 nan 0.000 0.450 264 Y N 0.173 120.108 120.300 -0.609 0.000 2.429 264 Y HA 0.697 5.238 4.550 -0.015 0.000 0.342 264 Y C -1.402 174.123 175.900 -0.625 0.000 1.004 264 Y CA -1.234 56.593 58.100 -0.454 0.000 1.075 264 Y CB 1.297 39.557 38.460 -0.333 0.000 1.214 264 Y HN 0.426 nan 8.280 nan 0.000 0.455 265 Y N 3.212 123.499 120.300 -0.023 0.000 2.499 265 Y HA 0.642 5.182 4.550 -0.016 0.000 0.347 265 Y C -0.885 175.049 175.900 0.056 0.000 0.987 265 Y CA -1.485 56.576 58.100 -0.065 0.000 1.044 265 Y CB 2.136 40.547 38.460 -0.081 0.000 1.245 265 Y HN 0.599 nan 8.280 nan 0.000 0.461 266 L N 3.893 125.218 121.223 0.170 0.000 2.318 266 L HA 0.685 5.016 4.340 -0.015 0.000 0.277 266 L C -0.989 175.891 176.870 0.017 0.000 1.008 266 L CA -0.683 54.212 54.840 0.092 0.000 0.846 266 L CB 0.949 43.063 42.059 0.093 0.000 1.220 266 L HN 0.374 nan 8.230 nan 0.000 0.423 267 V N 1.498 121.399 119.914 -0.021 0.000 2.960 267 V HA 0.470 4.581 4.120 -0.015 0.000 0.315 267 V C 0.086 176.111 176.094 -0.116 0.000 1.087 267 V CA -0.774 61.507 62.300 -0.032 0.000 0.982 267 V CB 2.368 34.199 31.823 0.012 0.000 1.039 267 V HN 0.592 nan 8.190 nan 0.000 0.437 277 c N 4.395 123.011 118.600 0.026 0.000 2.298 277 c HA 0.361 4.922 4.570 -0.015 0.000 0.451 277 c C 0.429 174.554 174.090 0.057 0.000 1.028 277 c CA -0.015 56.335 56.329 0.036 0.000 1.324 277 c CB -1.444 41.083 42.510 0.028 0.000 1.534 277 c HN 0.735 nan 8.230 nan 0.000 0.528 278 N N 2.066 120.811 118.700 0.075 0.000 2.217 278 N HA 0.045 4.776 4.740 -0.015 0.000 0.239 278 N C -0.668 174.971 175.510 0.215 0.000 1.330 278 N CA -0.130 52.987 53.050 0.111 0.000 0.838 278 N CB -0.271 38.239 38.487 0.039 0.000 1.287 278 N HN 0.289 nan 8.380 nan 0.000 0.498 279 V N 2.380 122.393 119.914 0.165 0.000 2.614 279 V HA 0.337 4.448 4.120 -0.015 0.000 0.291 279 V C -2.032 174.140 176.094 0.130 0.000 1.049 279 V CA -1.158 61.225 62.300 0.140 0.000 1.038 279 V CB 0.943 32.798 31.823 0.055 0.000 0.980 279 V HN 0.097 nan 8.190 nan 0.000 0.481 280 P HA 0.128 nan 4.420 nan 0.000 0.268 280 P C 0.609 177.776 177.300 -0.222 0.000 1.204 280 P CA 0.137 63.036 63.100 -0.334 0.000 0.768 280 P CB 0.501 32.048 31.700 -0.255 0.000 0.842 281 L N 1.680 122.738 121.223 -0.276 0.000 2.492 281 L HA 0.198 4.529 4.340 -0.015 0.000 0.223 281 L C 1.478 178.270 176.870 -0.131 0.000 1.132 281 L CA 1.040 55.785 54.840 -0.158 0.000 0.850 281 L CB -0.444 41.530 42.059 -0.141 0.000 0.966 281 L HN 0.731 nan 8.230 nan 0.000 0.454 282 G N -2.063 106.643 108.800 -0.157 0.000 2.240 282 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.181 282 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.181 282 G C 0.719 175.558 174.900 -0.102 0.000 1.028 282 G CA -0.295 44.740 45.100 -0.108 0.000 0.760 282 G HN -0.122 nan 8.290 nan 0.000 0.508 283 M N 0.488 120.009 119.600 -0.132 0.000 2.098 283 M HA 0.096 4.567 4.480 -0.015 0.000 0.262 283 M C 2.012 178.272 176.300 -0.068 0.000 1.072 283 M CA 1.851 57.090 55.300 -0.102 0.000 1.133 283 M CB -0.927 31.599 32.600 -0.123 0.000 1.344 283 M HN 0.440 nan 8.290 nan 0.000 0.414 284 E N 0.261 120.421 120.200 -0.066 0.000 2.152 284 E HA -0.121 4.220 4.350 -0.015 0.000 0.192 284 E C 1.895 178.486 176.600 -0.014 0.000 0.983 284 E CA 1.375 57.767 56.400 -0.014 0.000 0.818 284 E CB 0.232 29.950 29.700 0.030 0.000 0.758 284 E HN 0.502 nan 8.360 nan 0.000 0.467 285 S N -1.358 114.322 115.700 -0.034 0.000 2.496 285 S HA 0.118 4.579 4.470 -0.015 0.000 0.224 285 S C 1.645 176.228 174.600 -0.029 0.000 0.996 285 S CA 0.718 58.901 58.200 -0.028 0.000 0.927 285 S CB 0.444 63.623 63.200 -0.035 0.000 0.774 285 S HN 0.434 nan 8.310 nan 0.000 0.524 286 G N 1.379 110.158 108.800 -0.034 0.000 2.176 286 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.253 286 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.253 286 G C 0.868 175.747 174.900 -0.034 0.000 0.979 286 G CA 0.413 45.494 45.100 -0.031 0.000 0.641 286 G HN 0.513 nan 8.290 nan 0.000 0.530 287 R N 0.259 120.736 120.500 -0.039 0.000 2.152 287 R HA 0.218 4.549 4.340 -0.015 0.000 0.232 287 R C 1.299 177.578 176.300 -0.035 0.000 1.117 287 R CA 0.790 56.869 56.100 -0.036 0.000 0.981 287 R CB -0.265 30.011 30.300 -0.041 0.000 0.870 287 R HN 0.542 nan 8.270 nan 0.000 0.451 288 I N 1.524 122.065 120.570 -0.048 0.000 2.322 288 I HA 0.170 4.331 4.170 -0.015 0.000 0.292 288 I C 0.248 176.339 176.117 -0.043 0.000 1.060 288 I CA -0.593 60.676 61.300 -0.051 0.000 1.309 288 I CB 1.151 39.108 38.000 -0.071 0.000 1.415 288 I HN 0.138 nan 8.210 nan 0.000 0.492 289 A N 5.414 128.213 122.820 -0.035 0.000 2.406 289 A HA 0.161 4.472 4.320 -0.015 0.000 0.243 289 A C 1.239 178.803 177.584 -0.032 0.000 1.082 289 A CA -0.327 51.692 52.037 -0.030 0.000 0.786 289 A CB 0.218 19.202 19.000 -0.027 0.000 1.029 289 A HN 0.756 nan 8.150 nan 0.000 0.495 290 N N 0.502 119.186 118.700 -0.026 0.000 2.132 290 N HA -0.172 4.559 4.740 -0.015 0.000 0.191 290 N C 1.154 176.650 175.510 -0.023 0.000 1.015 290 N CA 2.042 55.078 53.050 -0.022 0.000 0.864 290 N CB -0.235 38.243 38.487 -0.015 0.000 1.006 290 N HN 0.746 nan 8.380 nan 0.000 0.430 291 E N 0.310 120.496 120.200 -0.023 0.000 2.427 291 E HA -0.008 4.333 4.350 -0.015 0.000 0.196 291 E C 1.445 178.033 176.600 -0.020 0.000 1.028 291 E CA 0.366 56.755 56.400 -0.019 0.000 0.864 291 E CB -0.034 29.654 29.700 -0.019 0.000 0.813 291 E HN 0.464 nan 8.360 nan 0.000 0.514 292 Q N -0.253 119.526 119.800 -0.034 0.000 2.432 292 Q HA 0.146 4.477 4.340 -0.015 0.000 0.205 292 Q C -0.056 175.920 176.000 -0.040 0.000 0.945 292 Q CA 0.302 56.077 55.803 -0.048 0.000 0.924 292 Q CB 0.411 29.108 28.738 -0.068 0.000 1.016 292 Q HN 0.292 nan 8.270 nan 0.000 0.503 293 I N 0.712 121.258 120.570 -0.039 0.000 2.404 293 I HA 0.266 4.427 4.170 -0.015 0.000 0.293 293 I C -0.027 176.059 176.117 -0.051 0.000 0.992 293 I CA -0.551 60.716 61.300 -0.055 0.000 1.149 293 I CB 1.776 39.736 38.000 -0.066 0.000 1.315 293 I HN -0.068 nan 8.210 nan 0.000 0.446 294 S N 4.131 119.786 115.700 -0.075 0.000 2.688 294 S HA 0.980 5.441 4.470 -0.015 0.000 0.275 294 S C -1.053 173.435 174.600 -0.185 0.000 1.175 294 S CA -0.715 57.440 58.200 -0.076 0.000 0.818 294 S CB 2.273 65.469 63.200 -0.006 0.000 1.157 294 S HN 0.966 nan 8.310 nan 0.000 0.482 295 A N 0.401 123.107 122.820 -0.190 0.000 2.608 295 A HA 0.743 5.054 4.320 -0.015 0.000 0.292 295 A C 0.721 178.091 177.584 -0.357 0.000 1.066 295 A CA -0.113 51.698 52.037 -0.376 0.000 0.676 295 A CB 0.609 19.290 19.000 -0.532 0.000 1.277 295 A HN 1.765 nan 8.150 nan 0.000 0.413 296 S N 0.305 115.540 115.700 -0.776 0.000 2.387 296 S HA 0.076 4.537 4.470 -0.015 0.000 0.230 296 S C 0.961 175.420 174.600 -0.234 0.000 1.035 296 S CA 1.686 59.455 58.200 -0.717 0.000 1.014 296 S CB -0.663 61.936 63.200 -1.001 0.000 0.836 296 S HN 2.447 nan 8.310 nan 0.000 0.466 297 S N -1.709 113.959 115.700 -0.054 0.000 2.636 297 S HA 0.642 5.103 4.470 -0.015 0.000 0.268 297 S C -0.958 173.773 174.600 0.218 0.000 1.159 297 S CA -0.346 57.880 58.200 0.042 0.000 0.815 297 S CB 1.549 64.742 63.200 -0.010 0.000 1.130 297 S HN 0.327 nan 8.310 nan 0.000 0.471 298 T N 0.255 114.884 114.554 0.125 0.000 2.894 298 T HA 0.524 4.865 4.350 -0.015 0.000 0.309 298 T C -1.733 172.991 174.700 0.041 0.000 1.208 298 T CA -0.431 61.746 62.100 0.128 0.000 1.016 298 T CB 0.942 69.936 68.868 0.211 0.000 1.192 298 T HN 0.703 nan 8.240 nan 0.000 0.491 299 Y N 2.905 123.123 120.300 -0.136 0.000 2.702 299 Y HA 0.173 4.713 4.550 -0.016 0.000 0.336 299 Y C 1.907 177.777 175.900 -0.049 0.000 1.235 299 Y CA 0.804 58.817 58.100 -0.145 0.000 1.492 299 Y CB 0.817 39.146 38.460 -0.219 0.000 1.308 299 Y HN 0.751 nan 8.280 nan 0.000 0.589 300 S N 1.270 116.554 115.700 -0.693 0.000 2.469 300 S HA -0.185 4.276 4.470 -0.015 0.000 0.238 300 S C 1.163 175.573 174.600 -0.316 0.000 0.998 300 S CA 1.102 59.039 58.200 -0.439 0.000 0.957 300 S CB -0.383 62.560 63.200 -0.429 0.000 0.764 300 S HN 0.836 nan 8.310 nan 0.000 0.514 301 D N 0.575 120.777 120.400 -0.329 0.000 2.348 301 D HA 0.186 4.817 4.640 -0.015 0.000 0.211 301 D C 1.474 177.786 176.300 0.020 0.000 0.998 301 D CA 0.706 54.656 54.000 -0.083 0.000 0.873 301 D CB -0.864 39.950 40.800 0.024 0.000 0.925 301 D HN 0.602 nan 8.370 nan 0.000 0.524 302 G N 0.747 109.580 108.800 0.054 0.000 2.143 302 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.249 302 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.249 302 G C 1.088 176.029 174.900 0.068 0.000 0.981 302 G CA 0.230 45.366 45.100 0.060 0.000 0.665 302 G HN 0.340 nan 8.290 nan 0.000 0.528 303 R N -1.365 119.208 120.500 0.123 0.000 2.334 303 R HA 0.198 4.529 4.340 -0.015 0.000 0.212 303 R C 0.212 176.360 176.300 -0.253 0.000 0.897 303 R CA 0.224 56.295 56.100 -0.048 0.000 1.056 303 R CB 0.119 30.391 30.300 -0.046 0.000 1.046 303 R HN 0.534 nan 8.270 nan 0.000 0.513 304 W N 1.915 123.229 121.300 0.023 0.000 1.506 304 W HA 0.183 4.832 4.660 -0.017 0.000 0.296 304 W C 0.105 176.643 176.519 0.031 0.000 0.847 304 W CA -0.637 56.691 57.345 -0.029 0.000 2.203 304 W CB 0.244 29.607 29.460 -0.162 0.000 2.219 304 W HN -0.170 nan 8.180 nan 0.000 0.464 305 T N -2.653 112.030 114.554 0.214 0.000 2.849 305 T HA 0.243 4.584 4.350 -0.015 0.000 0.284 305 T C -1.570 173.336 174.700 0.343 0.000 1.004 305 T CA -1.426 60.819 62.100 0.241 0.000 1.021 305 T CB 1.719 70.659 68.868 0.121 0.000 1.013 305 T HN -0.191 nan 8.240 nan 0.000 0.527 306 P HA -0.069 nan 4.420 nan 0.000 0.218 306 P C 1.316 178.651 177.300 0.060 0.000 1.148 306 P CA 0.939 64.109 63.100 0.117 0.000 0.822 306 P CB -0.020 31.650 31.700 -0.050 0.000 0.784 307 Q N -0.936 118.898 119.800 0.056 0.000 2.488 307 Q HA -0.053 4.278 4.340 -0.015 0.000 0.211 307 Q C 1.508 177.527 176.000 0.031 0.000 0.967 307 Q CA 0.953 56.770 55.803 0.024 0.000 0.926 307 Q CB -0.632 28.114 28.738 0.014 0.000 0.992 307 Q HN 0.438 nan 8.270 nan 0.000 0.506 308 Q N -0.851 118.988 119.800 0.065 0.000 2.280 308 Q HA 0.087 4.418 4.340 -0.015 0.000 0.202 308 Q C 0.698 176.748 176.000 0.083 0.000 0.903 308 Q CA 0.334 56.165 55.803 0.048 0.000 0.948 308 Q CB 0.525 29.270 28.738 0.011 0.000 1.058 308 Q HN 0.278 nan 8.270 nan 0.000 0.493 309 S N -0.468 115.287 115.700 0.092 0.000 2.660 309 S HA 0.164 4.625 4.470 -0.015 0.000 0.227 309 S C 0.328 174.941 174.600 0.021 0.000 0.948 309 S CA -0.573 57.682 58.200 0.091 0.000 0.948 309 S CB 0.159 63.407 63.200 0.079 0.000 0.779 309 S HN 0.163 nan 8.310 nan 0.000 0.487 310 R N 0.924 121.428 120.500 0.007 0.000 2.340 310 R HA 0.370 4.701 4.340 -0.015 0.000 0.300 310 R C -0.418 175.870 176.300 -0.019 0.000 1.069 310 R CA -0.802 55.288 56.100 -0.018 0.000 0.984 310 R CB 0.431 30.723 30.300 -0.014 0.000 1.003 310 R HN 0.246 nan 8.270 nan 0.000 0.459 311 L N 4.518 125.707 121.223 -0.056 0.000 2.593 311 L HA -0.176 4.155 4.340 -0.015 0.000 0.287 311 L C 0.490 177.314 176.870 -0.076 0.000 1.243 311 L CA 1.187 55.947 54.840 -0.135 0.000 0.890 311 L CB -0.258 41.700 42.059 -0.168 0.000 1.134 311 L HN 0.729 nan 8.230 nan 0.000 0.502 312 H N 0.767 119.856 119.070 0.031 0.000 3.047 312 H HA -0.159 4.388 4.556 -0.015 0.000 0.263 312 H C 0.850 176.186 175.328 0.013 0.000 1.168 312 H CA 0.678 56.741 56.048 0.024 0.000 1.152 312 H CB -1.932 27.843 29.762 0.021 0.000 1.278 312 H HN 0.794 nan 8.280 nan 0.000 0.339 313 G N 1.593 110.439 108.800 0.078 0.000 2.353 313 G HA2 0.155 4.106 3.960 -0.015 0.000 0.239 313 G HA3 0.155 4.106 3.960 -0.015 0.000 0.239 313 G C 0.998 175.919 174.900 0.035 0.000 1.295 313 G CA 0.416 45.541 45.100 0.043 0.000 0.884 313 G HN 0.399 nan 8.290 nan 0.000 0.537 314 D N 0.409 120.819 120.400 0.016 0.000 2.355 314 D HA -0.035 4.596 4.640 -0.015 0.000 0.218 314 D C 0.287 176.567 176.300 -0.034 0.000 1.004 314 D CA 0.060 54.062 54.000 0.003 0.000 0.880 314 D CB 0.525 41.325 40.800 0.002 0.000 0.911 314 D HN 0.253 nan 8.370 nan 0.000 0.528 315 D N 0.188 120.550 120.400 -0.064 0.000 2.432 315 D HA 0.191 4.822 4.640 -0.015 0.000 0.265 315 D C -0.156 176.006 176.300 -0.230 0.000 1.160 315 D CA -0.430 53.491 54.000 -0.131 0.000 0.911 315 D CB -0.190 40.543 40.800 -0.112 0.000 1.052 315 D HN -0.151 nan 8.370 nan 0.000 0.508 316 N N 1.089 119.607 118.700 -0.304 0.000 1.220 316 N HA -0.167 4.564 4.740 -0.015 0.000 0.114 316 N C 0.303 175.687 175.510 -0.209 0.000 0.835 316 N CA 1.483 54.191 53.050 -0.569 0.000 0.863 316 N CB -1.225 36.417 38.487 -1.408 0.000 0.992 316 N HN 0.589 nan 8.380 nan 0.000 0.632 317 G N -2.363 106.383 108.800 -0.089 0.000 2.634 317 G HA2 0.425 4.376 3.960 -0.015 0.000 0.309 317 G HA3 0.425 4.376 3.960 -0.015 0.000 0.309 317 G C -2.070 173.039 174.900 0.348 0.000 1.299 317 G CA -0.143 45.084 45.100 0.211 0.000 0.798 317 G HN 0.594 nan 8.290 nan 0.000 0.490 318 W N 1.497 122.899 121.300 0.170 0.000 2.322 318 W HA 0.682 5.332 4.660 -0.016 0.000 0.307 318 W C -0.509 176.076 176.519 0.109 0.000 1.220 318 W CA -0.041 57.384 57.345 0.133 0.000 1.210 318 W CB 1.251 30.735 29.460 0.040 0.000 1.223 318 W HN 0.417 nan 8.180 nan 0.000 0.511 319 T N 9.217 123.266 114.554 -0.841 0.000 2.886 319 T HA 0.382 4.723 4.350 -0.015 0.000 0.292 319 T C -2.465 171.461 174.700 -1.290 0.000 1.012 319 T CA -1.224 60.163 62.100 -1.188 0.000 0.982 319 T CB 2.019 70.294 68.868 -0.988 0.000 1.018 319 T HN 0.232 nan 8.240 nan 0.000 0.451 320 P HA 0.186 nan 4.420 nan 0.000 0.277 320 P C 0.784 177.917 177.300 -0.278 0.000 1.271 320 P CA -0.453 62.303 63.100 -0.574 0.000 0.795 320 P CB 0.935 32.377 31.700 -0.430 0.000 1.101 321 N N -0.238 118.392 118.700 -0.116 0.000 2.043 321 N HA -0.108 4.623 4.740 -0.015 0.000 0.193 321 N C 0.130 175.608 175.510 -0.053 0.000 1.037 321 N CA 1.297 54.317 53.050 -0.050 0.000 0.851 321 N CB -0.190 38.261 38.487 -0.060 0.000 1.027 321 N HN 0.335 nan 8.380 nan 0.000 0.422 322 L N 1.188 122.337 121.223 -0.124 0.000 2.410 322 L HA 0.227 4.558 4.340 -0.015 0.000 0.270 322 L C -1.424 175.301 176.870 -0.242 0.000 0.983 322 L CA -0.848 53.906 54.840 -0.145 0.000 0.822 322 L CB 2.122 44.132 42.059 -0.082 0.000 1.285 322 L HN -0.093 nan 8.230 nan 0.000 0.409 323 D N 2.755 122.955 120.400 -0.334 0.000 2.348 323 D HA 0.295 4.926 4.640 -0.015 0.000 0.259 323 D C -0.113 175.970 176.300 -0.361 0.000 1.296 323 D CA 0.352 54.006 54.000 -0.577 0.000 0.931 323 D CB 0.834 41.163 40.800 -0.785 0.000 1.067 323 D HN 0.497 nan 8.370 nan 0.000 0.503 324 S N 1.119 116.636 115.700 -0.305 0.000 2.720 324 S HA 0.351 4.812 4.470 -0.015 0.000 0.287 324 S C 0.322 174.991 174.600 0.115 0.000 1.168 324 S CA -0.962 57.268 58.200 0.050 0.000 0.832 324 S CB 1.220 64.454 63.200 0.057 0.000 1.166 324 S HN 0.235 nan 8.310 nan 0.000 0.493 325 N N -0.222 118.653 118.700 0.292 0.000 2.313 325 N HA 0.128 4.859 4.740 -0.015 0.000 0.207 325 N C 0.114 175.738 175.510 0.190 0.000 1.141 325 N CA -0.327 52.899 53.050 0.293 0.000 0.830 325 N CB -0.361 38.309 38.487 0.305 0.000 1.008 325 N HN 0.677 nan 8.380 nan 0.000 0.481 326 K N -0.329 120.151 120.400 0.133 0.000 2.373 326 K HA 0.178 4.489 4.320 -0.015 0.000 0.202 326 K C -0.208 176.461 176.600 0.115 0.000 1.025 326 K CA -0.202 56.155 56.287 0.117 0.000 1.115 326 K CB 0.696 33.246 32.500 0.082 0.000 0.858 326 K HN 0.156 nan 8.250 nan 0.000 0.525 327 E N 0.840 121.107 120.200 0.112 0.000 2.239 327 E HA 0.301 4.642 4.350 -0.015 0.000 0.261 327 E C -0.643 176.076 176.600 0.198 0.000 1.016 327 E CA -0.688 55.766 56.400 0.089 0.000 0.882 327 E CB 1.106 30.884 29.700 0.129 0.000 1.190 327 E HN 0.042 nan 8.360 nan 0.000 0.415 328 Y N -1.799 118.535 120.300 0.057 0.000 2.521 328 Y HA 0.490 5.024 4.550 -0.027 0.000 0.332 328 Y C -1.537 174.015 175.900 -0.579 0.000 1.121 328 Y CA -1.373 56.627 58.100 -0.167 0.000 1.037 328 Y CB 0.500 38.846 38.460 -0.189 0.000 1.330 328 Y HN 0.298 nan 8.280 nan 0.000 0.452 329 L N 3.704 124.553 121.223 -0.623 0.000 2.292 329 L HA 0.529 4.860 4.340 -0.015 0.000 0.284 329 L C -0.441 176.279 176.870 -0.251 0.000 1.065 329 L CA -0.143 54.227 54.840 -0.784 0.000 0.806 329 L CB 1.448 43.008 42.059 -0.830 0.000 1.175 329 L HN 0.881 nan 8.230 nan 0.000 0.431 330 Q N 3.719 123.428 119.800 -0.151 0.000 2.333 330 Q HA 0.653 4.984 4.340 -0.015 0.000 0.267 330 Q C -1.879 174.111 176.000 -0.016 0.000 1.012 330 Q CA -0.791 55.013 55.803 0.001 0.000 0.824 330 Q CB 1.965 30.783 28.738 0.134 0.000 1.290 330 Q HN 0.569 nan 8.270 nan 0.000 0.449 331 V N 3.482 123.405 119.914 0.014 0.000 2.409 331 V HA 0.208 4.319 4.120 -0.015 0.000 0.291 331 V C -0.785 175.298 176.094 -0.018 0.000 1.020 331 V CA -0.803 61.485 62.300 -0.020 0.000 0.848 331 V CB 1.632 33.411 31.823 -0.074 0.000 0.990 331 V HN 0.775 nan 8.190 nan 0.000 0.430 332 D N 4.145 124.490 120.400 -0.092 0.000 2.380 332 D HA 0.306 4.937 4.640 -0.015 0.000 0.230 332 D C 0.877 176.979 176.300 -0.329 0.000 1.154 332 D CA -0.172 53.595 54.000 -0.388 0.000 0.859 332 D CB 1.255 41.835 40.800 -0.366 0.000 1.045 332 D HN 0.458 nan 8.370 nan 0.000 0.495 333 L N 3.743 124.766 121.223 -0.333 0.000 2.551 333 L HA -0.004 4.327 4.340 -0.015 0.000 0.228 333 L C 1.598 178.349 176.870 -0.199 0.000 1.153 333 L CA -0.073 54.647 54.840 -0.199 0.000 0.851 333 L CB -0.259 41.718 42.059 -0.137 0.000 0.959 333 L HN 0.398 nan 8.230 nan 0.000 0.451 334 R N -2.244 118.010 120.500 -0.411 0.000 3.594 334 R HA -0.232 4.099 4.340 -0.015 0.000 0.317 334 R C -0.224 175.602 176.300 -0.791 0.000 0.681 334 R CA 1.767 57.513 56.100 -0.590 0.000 1.656 334 R CB -1.779 28.179 30.300 -0.571 0.000 1.720 334 R HN 0.302 nan 8.270 nan 0.000 0.480 335 F N -0.006 119.852 119.950 -0.153 0.000 2.577 335 F HA 0.518 5.039 4.527 -0.009 0.000 0.318 335 F C 0.563 176.297 175.800 -0.110 0.000 1.065 335 F CA -1.253 56.685 58.000 -0.103 0.000 0.929 335 F CB 0.757 39.717 39.000 -0.067 0.000 1.237 335 F HN -0.186 nan 8.300 nan 0.000 0.468 336 L N 1.918 123.201 121.223 0.100 0.000 2.499 336 L HA 0.345 4.676 4.340 -0.015 0.000 0.273 336 L C -0.118 176.776 176.870 0.040 0.000 1.195 336 L CA 1.130 55.989 54.840 0.033 0.000 0.882 336 L CB -0.059 42.018 42.059 0.030 0.000 1.133 336 L HN 0.691 nan 8.230 nan 0.000 0.483 337 T N 5.099 119.656 114.554 0.005 0.000 2.923 337 T HA 0.449 4.790 4.350 -0.015 0.000 0.311 337 T C -0.532 174.161 174.700 -0.012 0.000 1.183 337 T CA -0.857 61.242 62.100 -0.001 0.000 1.020 337 T CB 1.574 70.437 68.868 -0.008 0.000 1.165 337 T HN 0.318 nan 8.240 nan 0.000 0.482 338 M N 2.764 122.358 119.600 -0.009 0.000 2.185 338 M HA 0.391 4.862 4.480 -0.015 0.000 0.357 338 M C -0.623 175.671 176.300 -0.010 0.000 1.260 338 M CA -0.706 54.589 55.300 -0.008 0.000 1.124 338 M CB 0.346 32.947 32.600 0.001 0.000 1.600 338 M HN 0.450 nan 8.290 nan 0.000 0.467 339 L N 4.491 125.702 121.223 -0.021 0.000 2.305 339 L HA 0.443 4.774 4.340 -0.015 0.000 0.284 339 L C 0.810 177.672 176.870 -0.014 0.000 1.013 339 L CA 0.302 55.128 54.840 -0.024 0.000 0.819 339 L CB 1.411 43.433 42.059 -0.061 0.000 1.227 339 L HN 0.899 nan 8.230 nan 0.000 0.417 340 T N 1.239 115.812 114.554 0.032 0.000 2.959 340 T HA 0.749 5.090 4.350 -0.015 0.000 0.254 340 T C 0.386 175.122 174.700 0.060 0.000 1.003 340 T CA 0.351 62.474 62.100 0.039 0.000 0.950 340 T CB 0.334 69.232 68.868 0.051 0.000 1.090 340 T HN 0.756 nan 8.240 nan 0.000 0.503 341 A N 0.520 123.406 122.820 0.109 0.000 2.612 341 A HA 0.761 5.072 4.320 -0.015 0.000 0.293 341 A C -1.920 175.791 177.584 0.212 0.000 1.075 341 A CA -0.997 51.116 52.037 0.127 0.000 0.680 341 A CB 1.027 20.046 19.000 0.030 0.000 1.279 341 A HN 0.367 nan 8.150 nan 0.000 0.411 342 I N 0.619 121.274 120.570 0.143 0.000 2.533 342 I HA 0.642 4.803 4.170 -0.015 0.000 0.290 342 I C 0.212 176.435 176.117 0.177 0.000 1.056 342 I CA -0.593 60.767 61.300 0.101 0.000 1.057 342 I CB 2.164 40.096 38.000 -0.113 0.000 1.240 342 I HN 0.833 nan 8.210 nan 0.000 0.423 343 A N 3.837 126.797 122.820 0.233 0.000 2.342 343 A HA 0.901 5.212 4.320 -0.015 0.000 0.323 343 A C -0.273 177.361 177.584 0.084 0.000 1.125 343 A CA -0.487 51.667 52.037 0.195 0.000 0.785 343 A CB 1.382 20.574 19.000 0.320 0.000 1.221 343 A HN 0.716 nan 8.150 nan 0.000 0.463 344 T N 0.053 114.660 114.554 0.089 0.000 2.906 344 T HA 0.784 5.125 4.350 -0.015 0.000 0.295 344 T C -0.615 174.124 174.700 0.066 0.000 1.075 344 T CA -0.651 61.486 62.100 0.062 0.000 1.005 344 T CB 1.540 70.465 68.868 0.095 0.000 1.136 344 T HN 0.691 nan 8.240 nan 0.000 0.498 345 Q N -0.123 119.713 119.800 0.059 0.000 2.495 345 Q HA 0.650 4.981 4.340 -0.015 0.000 0.287 345 Q C 0.400 176.486 176.000 0.143 0.000 1.078 345 Q CA -1.270 54.574 55.803 0.069 0.000 0.793 345 Q CB 2.344 31.089 28.738 0.012 0.000 1.459 345 Q HN 0.980 nan 8.270 nan 0.000 0.422 346 G N 0.159 109.066 108.800 0.179 0.000 2.624 346 G HA2 0.711 4.662 3.960 -0.015 0.000 0.217 346 G HA3 0.711 4.662 3.960 -0.015 0.000 0.217 346 G C -0.997 174.052 174.900 0.247 0.000 1.506 346 G CA 0.110 45.377 45.100 0.278 0.000 1.072 346 G HN 0.663 nan 8.290 nan 0.000 0.568 347 A N -1.629 121.381 122.820 0.317 0.000 2.594 347 A HA 0.597 4.908 4.320 -0.015 0.000 0.296 347 A C -1.275 176.538 177.584 0.382 0.000 1.061 347 A CA -0.561 51.666 52.037 0.318 0.000 0.689 347 A CB 0.895 20.135 19.000 0.399 0.000 1.280 347 A HN 0.535 nan 8.150 nan 0.000 0.406 348 I N 1.406 122.142 120.570 0.276 0.000 2.354 348 I HA 0.310 4.471 4.170 -0.015 0.000 0.292 348 I C 0.765 177.046 176.117 0.273 0.000 0.989 348 I CA -0.554 60.905 61.300 0.265 0.000 1.188 348 I CB 1.976 40.065 38.000 0.149 0.000 1.342 348 I HN 0.606 nan 8.210 nan 0.000 0.457 349 S N 5.345 121.290 115.700 0.409 0.000 2.509 349 S HA 0.094 4.555 4.470 -0.015 0.000 0.287 349 S C 1.437 176.129 174.600 0.153 0.000 1.248 349 S CA -0.128 58.287 58.200 0.358 0.000 1.089 349 S CB 0.114 63.622 63.200 0.513 0.000 0.900 349 S HN 0.527 nan 8.310 nan 0.000 0.496 350 R N 2.952 123.478 120.500 0.042 0.000 2.159 350 R HA -0.136 4.195 4.340 -0.015 0.000 0.237 350 R C 1.456 177.782 176.300 0.043 0.000 1.131 350 R CA 1.692 57.802 56.100 0.017 0.000 0.982 350 R CB -0.013 30.263 30.300 -0.041 0.000 0.868 350 R HN 0.624 nan 8.270 nan 0.000 0.453 351 E N -1.326 118.918 120.200 0.073 0.000 2.140 351 E HA -0.068 4.273 4.350 -0.015 0.000 0.191 351 E C 1.722 178.379 176.600 0.095 0.000 0.973 351 E CA 1.549 57.997 56.400 0.081 0.000 0.829 351 E CB 0.279 30.041 29.700 0.104 0.000 0.781 351 E HN 0.368 nan 8.360 nan 0.000 0.466 352 T N -3.537 111.095 114.554 0.129 0.000 2.969 352 T HA 0.041 4.382 4.350 -0.015 0.000 0.258 352 T C 0.448 175.210 174.700 0.103 0.000 0.962 352 T CA -0.072 62.101 62.100 0.121 0.000 0.903 352 T CB 0.441 69.405 68.868 0.161 0.000 1.177 352 T HN -0.106 nan 8.240 nan 0.000 0.511 353 Q N 0.085 119.954 119.800 0.115 0.000 2.324 353 Q HA -0.133 4.198 4.340 -0.015 0.000 0.200 353 Q C -0.719 175.323 176.000 0.070 0.000 0.645 353 Q CA 0.920 56.775 55.803 0.087 0.000 1.377 353 Q CB -2.649 26.123 28.738 0.056 0.000 1.486 353 Q HN 0.627 nan 8.270 nan 0.000 0.796 354 N N 1.281 120.023 118.700 0.070 0.000 2.492 354 N HA 0.330 5.061 4.740 -0.015 0.000 0.262 354 N C 0.587 176.015 175.510 -0.136 0.000 1.202 354 N CA 1.153 54.146 53.050 -0.095 0.000 0.926 354 N CB 0.665 39.023 38.487 -0.215 0.000 1.078 354 N HN 0.334 nan 8.380 nan 0.000 0.454 355 G N 1.279 109.965 108.800 -0.190 0.000 2.332 355 G HA2 0.494 4.445 3.960 -0.015 0.000 0.310 355 G HA3 0.494 4.445 3.960 -0.015 0.000 0.310 355 G C -1.251 173.551 174.900 -0.162 0.000 1.123 355 G CA -0.281 44.804 45.100 -0.026 0.000 0.873 355 G HN 0.429 nan 8.290 nan 0.000 0.460 356 Y N 1.092 121.532 120.300 0.235 0.000 2.391 356 Y HA 0.569 5.111 4.550 -0.013 0.000 0.341 356 Y C -0.411 175.653 175.900 0.273 0.000 0.965 356 Y CA -0.770 57.408 58.100 0.130 0.000 1.067 356 Y CB 2.279 40.705 38.460 -0.056 0.000 1.199 356 Y HN 0.739 nan 8.280 nan 0.000 0.450 357 Y N -0.985 119.489 120.300 0.291 0.000 2.581 357 Y HA 0.738 5.279 4.550 -0.015 0.000 0.337 357 Y C -1.654 174.424 175.900 0.297 0.000 1.108 357 Y CA -1.883 56.365 58.100 0.246 0.000 1.033 357 Y CB 0.276 38.848 38.460 0.187 0.000 1.318 357 Y HN 0.276 nan 8.280 nan 0.000 0.459 358 V N 3.294 123.466 119.914 0.431 0.000 2.555 358 V HA 0.181 4.292 4.120 -0.015 0.000 0.286 358 V C 0.444 176.821 176.094 0.472 0.000 1.044 358 V CA -0.247 62.312 62.300 0.433 0.000 1.026 358 V CB 1.187 33.252 31.823 0.402 0.000 0.981 358 V HN 0.931 nan 8.190 nan 0.000 0.480 359 K N 2.305 122.935 120.400 0.382 0.000 2.308 359 K HA 0.171 4.482 4.320 -0.015 0.000 0.197 359 K C 0.507 177.246 176.600 0.232 0.000 1.049 359 K CA 0.556 57.032 56.287 0.315 0.000 0.991 359 K CB 0.575 33.200 32.500 0.209 0.000 0.836 359 K HN 0.779 nan 8.250 nan 0.000 0.500 360 S N -0.253 115.594 115.700 0.246 0.000 2.550 360 S HA 0.551 5.012 4.470 -0.015 0.000 0.270 360 S C -1.346 173.441 174.600 0.310 0.000 1.145 360 S CA -1.059 57.246 58.200 0.175 0.000 0.852 360 S CB 1.016 64.273 63.200 0.094 0.000 1.119 360 S HN 0.216 nan 8.310 nan 0.000 0.465 361 Y N -0.883 119.587 120.300 0.284 0.000 2.625 361 Y HA 0.818 5.359 4.550 -0.014 0.000 0.338 361 Y C -1.032 175.084 175.900 0.359 0.000 1.123 361 Y CA -1.202 57.069 58.100 0.284 0.000 1.046 361 Y CB 0.863 39.459 38.460 0.227 0.000 1.299 361 Y HN 0.768 nan 8.280 nan 0.000 0.464 362 K N 1.257 121.969 120.400 0.520 0.000 2.238 362 K HA 0.701 5.012 4.320 -0.015 0.000 0.239 362 K C -1.848 175.040 176.600 0.481 0.000 0.987 362 K CA -1.161 55.408 56.287 0.470 0.000 0.857 362 K CB 2.381 35.033 32.500 0.252 0.000 1.154 362 K HN 0.679 nan 8.250 nan 0.000 0.439 363 L N 0.731 122.223 121.223 0.449 0.000 2.362 363 L HA 0.399 4.730 4.340 -0.015 0.000 0.275 363 L C -1.187 175.796 176.870 0.188 0.000 0.998 363 L CA 0.007 55.026 54.840 0.297 0.000 0.820 363 L CB 1.757 44.020 42.059 0.339 0.000 1.270 363 L HN 0.656 nan 8.230 nan 0.000 0.415 364 E N 3.982 124.242 120.200 0.100 0.000 2.246 364 E HA 0.671 5.012 4.350 -0.015 0.000 0.266 364 E C -1.655 175.085 176.600 0.233 0.000 0.880 364 E CA -0.740 55.725 56.400 0.108 0.000 0.762 364 E CB 2.065 31.746 29.700 -0.032 0.000 1.180 364 E HN 0.581 nan 8.360 nan 0.000 0.416 365 V N 0.261 120.331 119.914 0.259 0.000 3.040 365 V HA 0.891 5.002 4.120 -0.015 0.000 0.312 365 V C -0.655 175.433 176.094 -0.009 0.000 1.115 365 V CA -0.641 61.771 62.300 0.187 0.000 0.998 365 V CB 1.858 33.707 31.823 0.043 0.000 1.042 365 V HN 0.516 nan 8.190 nan 0.000 0.433 366 S N 0.226 115.779 115.700 -0.246 0.000 2.537 366 S HA 0.563 5.024 4.470 -0.015 0.000 0.270 366 S C 0.638 175.099 174.600 -0.232 0.000 1.142 366 S CA 0.231 58.108 58.200 -0.538 0.000 0.870 366 S CB 2.091 64.393 63.200 -1.496 0.000 1.112 366 S HN 1.633 nan 8.310 nan 0.000 0.466 367 T N 0.583 115.018 114.554 -0.198 0.000 3.088 367 T HA 0.092 4.433 4.350 -0.015 0.000 0.259 367 T C 0.753 175.447 174.700 -0.011 0.000 1.122 367 T CA 1.225 63.278 62.100 -0.079 0.000 1.095 367 T CB -0.461 68.363 68.868 -0.073 0.000 0.930 367 T HN 0.674 nan 8.240 nan 0.000 0.508 368 N N -0.567 118.071 118.700 -0.103 0.000 2.067 368 N HA 0.289 5.020 4.740 -0.015 0.000 0.227 368 N C 1.357 176.686 175.510 -0.301 0.000 1.348 368 N CA 0.356 53.360 53.050 -0.077 0.000 0.879 368 N CB 0.072 38.495 38.487 -0.107 0.000 1.109 368 N HN 0.446 nan 8.380 nan 0.000 0.501 369 G N 0.354 108.632 108.800 -0.869 0.000 2.176 369 G HA2 -0.357 3.594 3.960 -0.015 0.000 0.253 369 G HA3 -0.357 3.594 3.960 -0.015 0.000 0.253 369 G C 0.523 175.077 174.900 -0.576 0.000 0.979 369 G CA 0.658 45.011 45.100 -1.246 0.000 0.641 369 G HN 0.569 nan 8.290 nan 0.000 0.530 370 E N -0.541 119.337 120.200 -0.537 0.000 2.475 370 E HA 0.102 4.443 4.350 -0.015 0.000 0.205 370 E C -0.483 176.007 176.600 -0.183 0.000 0.822 370 E CA -0.037 56.255 56.400 -0.180 0.000 1.240 370 E CB 0.573 30.209 29.700 -0.106 0.000 1.222 370 E HN 0.326 nan 8.360 nan 0.000 0.581 371 D N 0.527 120.719 120.400 -0.346 0.000 2.317 371 D HA 0.172 4.803 4.640 -0.015 0.000 0.234 371 D C -1.227 174.812 176.300 -0.434 0.000 1.112 371 D CA -0.055 53.840 54.000 -0.174 0.000 0.840 371 D CB 0.502 41.254 40.800 -0.079 0.000 1.078 371 D HN 0.108 nan 8.370 nan 0.000 0.486 372 W N 1.757 123.066 121.300 0.015 0.000 2.706 372 W HA 0.504 5.145 4.660 -0.032 0.000 0.346 372 W C 0.191 176.677 176.519 -0.055 0.000 1.071 372 W CA -1.005 56.308 57.345 -0.053 0.000 1.206 372 W CB 1.823 31.235 29.460 -0.081 0.000 1.413 372 W HN 0.014 nan 8.180 nan 0.000 0.542 373 M N 2.789 122.417 119.600 0.047 0.000 2.204 373 M HA 0.468 4.939 4.480 -0.015 0.000 0.293 373 M C -1.602 174.689 176.300 -0.015 0.000 0.994 373 M CA -0.721 54.461 55.300 -0.197 0.000 0.925 373 M CB 1.156 33.349 32.600 -0.679 0.000 1.577 373 M HN 0.142 nan 8.290 nan 0.000 0.439 374 V N 5.446 125.355 119.914 -0.009 0.000 2.508 374 V HA 0.075 4.186 4.120 -0.015 0.000 0.281 374 V C -0.375 175.747 176.094 0.047 0.000 1.041 374 V CA -0.281 61.983 62.300 -0.059 0.000 1.016 374 V CB 0.340 31.917 31.823 -0.411 0.000 0.984 374 V HN 0.737 nan 8.190 nan 0.000 0.478 375 Y N 6.550 126.855 120.300 0.009 0.000 2.620 375 Y HA 0.203 4.744 4.550 -0.016 0.000 0.330 375 Y C 0.762 176.735 175.900 0.121 0.000 1.186 375 Y CA 0.175 58.323 58.100 0.079 0.000 1.467 375 Y CB 0.221 38.785 38.460 0.174 0.000 1.262 375 Y HN 0.573 nan 8.280 nan 0.000 0.550 376 R N 3.745 124.085 120.500 -0.266 0.000 2.732 376 R HA 0.278 4.609 4.340 -0.015 0.000 0.278 376 R C -1.367 174.781 176.300 -0.254 0.000 0.976 376 R CA -1.012 55.001 56.100 -0.144 0.000 0.963 376 R CB 1.321 31.616 30.300 -0.009 0.000 1.150 376 R HN 0.755 nan 8.270 nan 0.000 0.478 377 H N 0.710 119.654 119.070 -0.210 0.000 2.786 377 H HA 0.319 4.866 4.556 -0.015 0.000 0.284 377 H C 0.375 175.580 175.328 -0.205 0.000 1.104 377 H CA 0.631 56.490 56.048 -0.316 0.000 1.339 377 H CB 0.628 30.149 29.762 -0.401 0.000 1.427 377 H HN 0.886 nan 8.280 nan 0.000 0.497 378 G N 3.473 112.293 108.800 0.033 0.000 2.498 378 G HA2 -0.343 3.608 3.960 -0.015 0.000 0.251 378 G HA3 -0.343 3.608 3.960 -0.015 0.000 0.251 378 G C 0.785 175.702 174.900 0.027 0.000 1.170 378 G CA 0.185 45.310 45.100 0.042 0.000 0.944 378 G HN 0.546 nan 8.290 nan 0.000 0.567 379 K N 0.869 121.280 120.400 0.018 0.000 2.057 379 K HA -0.010 4.301 4.320 -0.015 0.000 0.206 379 K C 1.194 177.798 176.600 0.006 0.000 1.050 379 K CA 1.360 57.656 56.287 0.015 0.000 0.935 379 K CB -0.231 32.270 32.500 0.001 0.000 0.715 379 K HN 0.488 nan 8.250 nan 0.000 0.439 380 N N -0.276 118.418 118.700 -0.009 0.000 2.489 380 N HA 0.114 4.845 4.740 -0.015 0.000 0.284 380 N C -0.873 174.672 175.510 0.058 0.000 1.158 380 N CA -0.538 52.493 53.050 -0.032 0.000 0.965 380 N CB 0.910 39.368 38.487 -0.049 0.000 1.195 380 N HN 0.097 nan 8.380 nan 0.000 0.506 381 H N 0.472 119.553 119.070 0.018 0.000 3.115 381 H HA -0.076 4.471 4.556 -0.014 0.000 0.324 381 H C 0.094 175.422 175.328 -0.001 0.000 1.007 381 H CA 0.135 56.202 56.048 0.032 0.000 1.385 381 H CB 0.598 30.400 29.762 0.066 0.000 1.351 381 H HN 0.280 nan 8.280 nan 0.000 0.592 382 K N 2.852 123.317 120.400 0.109 0.000 2.339 382 K HA 0.148 4.459 4.320 -0.015 0.000 0.286 382 K C -1.349 175.212 176.600 -0.065 0.000 1.050 382 K CA -0.365 55.894 56.287 -0.047 0.000 0.956 382 K CB 0.577 32.999 32.500 -0.130 0.000 0.990 382 K HN 0.295 nan 8.250 nan 0.000 0.475 383 V N 6.396 126.243 119.914 -0.111 0.000 2.328 383 V HA 0.361 4.472 4.120 -0.015 0.000 0.278 383 V C -0.515 175.472 176.094 -0.178 0.000 1.021 383 V CA -0.705 61.560 62.300 -0.059 0.000 0.838 383 V CB 0.074 31.897 31.823 0.000 0.000 0.999 383 V HN 0.585 nan 8.190 nan 0.000 0.447 384 F N 3.130 122.967 119.950 -0.189 0.000 2.438 384 F HA 0.376 4.893 4.527 -0.016 0.000 0.356 384 F C 0.962 176.540 175.800 -0.370 0.000 1.099 384 F CA -0.236 57.556 58.000 -0.346 0.000 1.185 384 F CB 0.825 39.332 39.000 -0.820 0.000 1.115 384 F HN 0.401 nan 8.300 nan 0.000 0.526 385 Q N 2.578 122.374 119.800 -0.008 0.000 2.314 385 Q HA 0.498 4.829 4.340 -0.015 0.000 0.258 385 Q C 0.209 176.240 176.000 0.052 0.000 0.954 385 Q CA -0.119 55.696 55.803 0.019 0.000 0.890 385 Q CB 1.684 30.445 28.738 0.038 0.000 1.210 385 Q HN 0.867 nan 8.270 nan 0.000 0.410 386 A N 3.853 126.745 122.820 0.121 0.000 3.324 386 A HA 0.387 4.698 4.320 -0.015 0.000 0.196 386 A C -0.110 177.588 177.584 0.191 0.000 1.506 386 A CA -0.291 51.886 52.037 0.232 0.000 1.687 386 A CB 0.133 19.385 19.000 0.420 0.000 1.570 386 A HN 0.721 nan 8.150 nan 0.000 0.533 387 N N -0.239 118.603 118.700 0.235 0.000 2.495 387 N HA 0.468 5.199 4.740 -0.015 0.000 0.280 387 N C -0.630 174.883 175.510 0.005 0.000 1.168 387 N CA -0.133 52.975 53.050 0.096 0.000 0.978 387 N CB 0.777 39.314 38.487 0.085 0.000 1.191 387 N HN 0.552 nan 8.380 nan 0.000 0.497 388 N N -0.636 117.888 118.700 -0.293 0.000 2.160 388 N HA 0.119 4.850 4.740 -0.015 0.000 0.226 388 N C -1.660 173.410 175.510 -0.732 0.000 1.256 388 N CA -0.203 52.639 53.050 -0.347 0.000 0.890 388 N CB 0.499 38.919 38.487 -0.112 0.000 1.116 388 N HN 0.623 nan 8.380 nan 0.000 0.517 389 D N -1.619 118.132 120.400 -1.081 0.000 2.713 389 D HA 0.348 4.979 4.640 -0.015 0.000 0.306 389 D C -0.526 175.373 176.300 -0.669 0.000 1.299 389 D CA -0.900 52.603 54.000 -0.828 0.000 0.823 389 D CB 0.418 41.027 40.800 -0.318 0.000 1.353 389 D HN -0.150 nan 8.370 nan 0.000 0.447 390 A N -1.028 121.682 122.820 -0.183 0.000 2.387 390 A HA 0.379 4.690 4.320 -0.015 0.000 0.234 390 A C 1.149 178.770 177.584 0.062 0.000 1.253 390 A CA 1.197 53.279 52.037 0.074 0.000 0.894 390 A CB -0.582 18.551 19.000 0.223 0.000 0.963 390 A HN 0.690 nan 8.150 nan 0.000 0.508 391 T N -4.401 110.153 114.554 0.000 0.000 3.010 391 T HA 0.168 4.509 4.350 -0.015 0.000 0.252 391 T C 0.246 174.963 174.700 0.027 0.000 0.963 391 T CA -0.137 61.982 62.100 0.032 0.000 0.952 391 T CB 0.015 68.904 68.868 0.035 0.000 1.182 391 T HN 0.129 nan 8.240 nan 0.000 0.495 392 E N 2.068 122.263 120.200 -0.009 0.000 2.331 392 E HA 0.435 4.776 4.350 -0.015 0.000 0.272 392 E C -0.502 176.103 176.600 0.008 0.000 1.036 392 E CA -0.310 56.094 56.400 0.007 0.000 0.864 392 E CB 2.162 31.853 29.700 -0.014 0.000 1.035 392 E HN 0.202 nan 8.360 nan 0.000 0.408 393 V N 3.081 123.014 119.914 0.031 0.000 2.488 393 V HA 0.086 4.197 4.120 -0.015 0.000 0.277 393 V C 0.276 176.397 176.094 0.044 0.000 1.046 393 V CA -0.380 61.937 62.300 0.029 0.000 0.986 393 V CB 1.189 33.037 31.823 0.042 0.000 0.989 393 V HN 0.327 nan 8.190 nan 0.000 0.475 394 V N 6.795 126.747 119.914 0.064 0.000 2.409 394 V HA 0.425 4.536 4.120 -0.015 0.000 0.291 394 V C -0.218 175.937 176.094 0.102 0.000 1.020 394 V CA -0.451 61.896 62.300 0.078 0.000 0.848 394 V CB 1.642 33.522 31.823 0.094 0.000 0.990 394 V HN 0.725 nan 8.190 nan 0.000 0.430 395 L N 5.777 127.043 121.223 0.071 0.000 2.295 395 L HA 0.614 4.945 4.340 -0.015 0.000 0.285 395 L C -0.279 176.642 176.870 0.085 0.000 1.035 395 L CA -0.181 54.694 54.840 0.058 0.000 0.806 395 L CB 1.073 43.103 42.059 -0.048 0.000 1.214 395 L HN 0.574 nan 8.230 nan 0.000 0.426 396 N N 4.829 123.607 118.700 0.129 0.000 2.407 396 N HA 0.226 4.957 4.740 -0.015 0.000 0.277 396 N C -1.202 174.412 175.510 0.173 0.000 0.995 396 N CA -0.508 52.660 53.050 0.198 0.000 0.903 396 N CB 2.197 40.894 38.487 0.351 0.000 1.218 396 N HN 0.530 nan 8.380 nan 0.000 0.487 397 K N 2.611 123.104 120.400 0.155 0.000 2.297 397 K HA 0.210 4.521 4.320 -0.015 0.000 0.286 397 K C -0.438 176.298 176.600 0.227 0.000 1.053 397 K CA -0.595 55.772 56.287 0.133 0.000 0.940 397 K CB 0.596 33.147 32.500 0.084 0.000 1.019 397 K HN 0.266 nan 8.250 nan 0.000 0.475 398 L N 5.421 126.761 121.223 0.196 0.000 2.410 398 L HA 0.060 4.391 4.340 -0.015 0.000 0.273 398 L C 1.314 178.281 176.870 0.163 0.000 1.144 398 L CA 0.472 55.447 54.840 0.225 0.000 0.863 398 L CB 0.504 42.588 42.059 0.042 0.000 1.140 398 L HN 0.782 nan 8.230 nan 0.000 0.463 399 H N 2.033 121.234 119.070 0.218 0.000 2.422 399 H HA 0.175 4.722 4.556 -0.015 0.000 0.298 399 H C 0.336 175.712 175.328 0.080 0.000 1.098 399 H CA 0.840 56.941 56.048 0.089 0.000 1.315 399 H CB 0.097 29.815 29.762 -0.074 0.000 1.382 399 H HN 0.532 nan 8.280 nan 0.000 0.523 400 A N 1.551 124.112 122.820 -0.432 0.000 2.457 400 A HA 0.403 4.714 4.320 -0.015 0.000 0.283 400 A C -2.681 174.880 177.584 -0.039 0.000 1.166 400 A CA -1.751 50.176 52.037 -0.183 0.000 0.740 400 A CB 0.963 19.823 19.000 -0.234 0.000 1.181 400 A HN 0.191 nan 8.150 nan 0.000 0.446 401 P HA 0.275 nan 4.420 nan 0.000 0.269 401 P C -0.705 176.597 177.300 0.002 0.000 1.217 401 P CA 0.127 63.223 63.100 -0.006 0.000 0.783 401 P CB 0.772 32.478 31.700 0.010 0.000 0.898 402 L N 1.388 122.596 121.223 -0.024 0.000 2.410 402 L HA 0.355 4.686 4.340 -0.015 0.000 0.270 402 L C -0.388 176.470 176.870 -0.020 0.000 0.983 402 L CA -1.211 53.617 54.840 -0.020 0.000 0.822 402 L CB 2.062 44.075 42.059 -0.077 0.000 1.285 402 L HN 0.201 nan 8.230 nan 0.000 0.409 403 L N 3.422 124.640 121.223 -0.008 0.000 2.261 403 L HA 0.616 4.947 4.340 -0.015 0.000 0.289 403 L C -0.167 176.689 176.870 -0.025 0.000 1.059 403 L CA 0.789 55.622 54.840 -0.012 0.000 0.816 403 L CB 1.111 43.170 42.059 -0.001 0.000 1.191 403 L HN 0.616 nan 8.230 nan 0.000 0.431 404 T N 3.691 118.226 114.554 -0.032 0.000 2.816 404 T HA 0.423 4.764 4.350 -0.015 0.000 0.299 404 T C 0.359 175.024 174.700 -0.058 0.000 1.230 404 T CA -0.424 61.650 62.100 -0.044 0.000 1.007 404 T CB 1.607 70.451 68.868 -0.041 0.000 1.289 404 T HN 0.744 nan 8.240 nan 0.000 0.508 405 R N 0.119 120.573 120.500 -0.077 0.000 2.167 405 R HA 0.402 4.733 4.340 -0.015 0.000 0.195 405 R C -0.488 175.640 176.300 -0.287 0.000 1.027 405 R CA 0.171 56.156 56.100 -0.191 0.000 1.114 405 R CB 0.357 30.517 30.300 -0.233 0.000 1.075 405 R HN 0.477 nan 8.270 nan 0.000 0.538 406 F N 1.138 121.017 119.950 -0.118 0.000 2.443 406 F HA 0.450 4.974 4.527 -0.005 0.000 0.335 406 F C -0.471 175.356 175.800 0.045 0.000 1.104 406 F CA -0.813 57.166 58.000 -0.034 0.000 1.013 406 F CB 2.165 41.133 39.000 -0.053 0.000 1.136 406 F HN -0.298 nan 8.300 nan 0.000 0.470 407 V N 4.112 124.162 119.914 0.227 0.000 2.531 407 V HA 0.547 4.658 4.120 -0.015 0.000 0.301 407 V C -0.439 175.716 176.094 0.100 0.000 1.034 407 V CA -0.970 61.404 62.300 0.123 0.000 0.865 407 V CB 2.025 33.844 31.823 -0.006 0.000 0.995 407 V HN 0.668 nan 8.190 nan 0.000 0.424 408 R N 4.444 124.973 120.500 0.048 0.000 2.494 408 R HA 0.633 4.964 4.340 -0.015 0.000 0.305 408 R C -1.273 174.988 176.300 -0.065 0.000 0.959 408 R CA -0.828 55.224 56.100 -0.080 0.000 0.864 408 R CB 2.010 32.124 30.300 -0.310 0.000 1.159 408 R HN 0.457 nan 8.270 nan 0.000 0.446 409 I N 3.530 124.043 120.570 -0.095 0.000 2.315 409 I HA 0.297 4.458 4.170 -0.015 0.000 0.291 409 I C 0.216 176.347 176.117 0.023 0.000 1.006 409 I CA -0.502 60.732 61.300 -0.110 0.000 1.265 409 I CB 1.238 39.071 38.000 -0.278 0.000 1.387 409 I HN 0.484 nan 8.210 nan 0.000 0.475 410 R N 6.865 127.452 120.500 0.146 0.000 2.335 410 R HA 0.373 4.704 4.340 -0.015 0.000 0.302 410 R C -2.526 173.961 176.300 0.311 0.000 1.147 410 R CA -1.699 54.531 56.100 0.216 0.000 1.111 410 R CB 1.135 31.537 30.300 0.170 0.000 1.122 410 R HN 0.296 nan 8.270 nan 0.000 0.557 411 P HA -0.043 nan 4.420 nan 0.000 0.265 411 P C 0.036 177.606 177.300 0.449 0.000 1.193 411 P CA 0.137 63.482 63.100 0.408 0.000 0.765 411 P CB 0.926 32.831 31.700 0.342 0.000 0.823 412 Q N 0.549 120.620 119.800 0.452 0.000 2.471 412 Q HA 0.109 4.440 4.340 -0.015 0.000 0.241 412 Q C 0.747 176.886 176.000 0.232 0.000 0.886 412 Q CA 1.170 57.185 55.803 0.353 0.000 0.953 412 Q CB 0.063 28.937 28.738 0.227 0.000 1.108 412 Q HN 0.589 nan 8.270 nan 0.000 0.575 413 T N -1.788 112.877 114.554 0.184 0.000 2.906 413 T HA 0.675 5.016 4.350 -0.015 0.000 0.295 413 T C -1.159 173.633 174.700 0.153 0.000 1.075 413 T CA -0.856 61.118 62.100 -0.210 0.000 1.005 413 T CB 1.864 70.617 68.868 -0.191 0.000 1.136 413 T HN 0.278 nan 8.240 nan 0.000 0.498 414 W N -0.710 120.598 121.300 0.014 0.000 3.025 414 W HA 0.657 5.309 4.660 -0.013 0.000 0.343 414 W C -1.411 175.023 176.519 -0.143 0.000 1.246 414 W CA -1.101 56.220 57.345 -0.041 0.000 1.178 414 W CB 0.751 30.181 29.460 -0.050 0.000 1.463 414 W HN 0.915 nan 8.180 nan 0.000 0.578 415 H N 1.456 120.377 119.070 -0.250 0.000 2.511 415 H HA 0.323 4.870 4.556 -0.015 0.000 0.328 415 H C 0.491 175.715 175.328 -0.173 0.000 1.044 415 H CA 0.851 56.645 56.048 -0.424 0.000 1.212 415 H CB 1.845 30.952 29.762 -1.092 0.000 1.428 415 H HN 0.788 nan 8.280 nan 0.000 0.483 416 S N 2.362 117.858 115.700 -0.340 0.000 1.891 416 S HA -0.255 4.206 4.470 -0.015 0.000 0.224 416 S C 0.800 175.508 174.600 0.180 0.000 0.993 416 S CA 1.533 59.662 58.200 -0.118 0.000 1.595 416 S CB -1.264 61.797 63.200 -0.232 0.000 2.103 416 S HN 1.131 nan 8.310 nan 0.000 0.555 417 G N -0.338 108.623 108.800 0.268 0.000 2.355 417 G HA2 0.498 4.449 3.960 -0.015 0.000 0.296 417 G HA3 0.498 4.449 3.960 -0.015 0.000 0.296 417 G C -1.312 173.446 174.900 -0.236 0.000 1.507 417 G CA -0.731 44.328 45.100 -0.070 0.000 0.823 417 G HN 0.428 nan 8.290 nan 0.000 0.569 418 I N 1.407 121.581 120.570 -0.660 0.000 2.494 418 I HA 0.423 4.584 4.170 -0.015 0.000 0.289 418 I C 0.757 176.592 176.117 -0.469 0.000 1.106 418 I CA 0.310 61.303 61.300 -0.512 0.000 1.369 418 I CB 0.792 38.356 38.000 -0.727 0.000 1.410 418 I HN 0.664 nan 8.210 nan 0.000 0.523 419 A N 7.489 130.217 122.820 -0.154 0.000 2.393 419 A HA 0.849 5.160 4.320 -0.015 0.000 0.306 419 A C -1.356 176.328 177.584 0.167 0.000 1.050 419 A CA -0.468 51.556 52.037 -0.021 0.000 0.724 419 A CB 1.615 20.690 19.000 0.125 0.000 1.248 419 A HN 0.543 nan 8.150 nan 0.000 0.424 420 L N 1.735 123.097 121.223 0.233 0.000 2.436 420 L HA 0.676 5.007 4.340 -0.015 0.000 0.268 420 L C -0.456 176.544 176.870 0.216 0.000 0.974 420 L CA -0.036 54.958 54.840 0.256 0.000 0.826 420 L CB 1.883 44.151 42.059 0.349 0.000 1.291 420 L HN 0.831 nan 8.230 nan 0.000 0.406 421 R N 3.907 124.488 120.500 0.134 0.000 2.670 421 R HA 0.842 5.173 4.340 -0.015 0.000 0.289 421 R C -1.732 174.571 176.300 0.005 0.000 0.965 421 R CA -0.916 55.222 56.100 0.063 0.000 0.899 421 R CB 2.435 32.756 30.300 0.036 0.000 1.173 421 R HN 0.550 nan 8.270 nan 0.000 0.456 422 L N 1.262 122.465 121.223 -0.034 0.000 2.445 422 L HA 0.533 4.864 4.340 -0.015 0.000 0.262 422 L C -1.535 175.275 176.870 -0.099 0.000 0.974 422 L CA -0.434 54.363 54.840 -0.072 0.000 0.822 422 L CB 2.277 44.277 42.059 -0.100 0.000 1.339 422 L HN 0.599 nan 8.230 nan 0.000 0.409 423 E N 2.938 123.073 120.200 -0.107 0.000 2.317 423 E HA 0.704 5.045 4.350 -0.015 0.000 0.270 423 E C -1.964 174.476 176.600 -0.267 0.000 0.885 423 E CA -0.385 55.880 56.400 -0.224 0.000 0.760 423 E CB 1.835 31.375 29.700 -0.267 0.000 1.227 423 E HN 0.641 nan 8.360 nan 0.000 0.434 424 L N 3.403 124.377 121.223 -0.414 0.000 2.342 424 L HA 0.638 4.969 4.340 -0.015 0.000 0.271 424 L C -0.817 175.738 176.870 -0.524 0.000 1.008 424 L CA -0.901 53.762 54.840 -0.295 0.000 0.818 424 L CB 1.048 42.993 42.059 -0.190 0.000 1.296 424 L HN 0.525 nan 8.230 nan 0.000 0.427 425 F N 0.196 120.119 119.950 -0.045 0.000 2.576 425 F HA 0.847 5.366 4.527 -0.014 0.000 0.313 425 F C 0.625 176.407 175.800 -0.030 0.000 1.078 425 F CA -0.304 57.679 58.000 -0.028 0.000 0.921 425 F CB 2.315 41.306 39.000 -0.015 0.000 1.232 425 F HN 0.572 nan 8.300 nan 0.000 0.459 426 G N -0.198 108.690 108.800 0.147 0.000 2.452 426 G HA2 0.465 4.417 3.960 -0.015 0.000 0.224 426 G HA3 0.465 4.417 3.960 -0.015 0.000 0.224 426 G C -1.493 173.434 174.900 0.045 0.000 1.208 426 G CA -0.083 45.060 45.100 0.072 0.000 0.946 426 G HN 1.373 nan 8.290 nan 0.000 0.481 427 c N -1.886 116.724 118.600 0.017 0.000 3.249 427 c HA 0.853 5.414 4.570 -0.015 0.000 0.350 427 c C -0.394 173.691 174.090 -0.008 0.000 1.431 427 c CA -1.172 55.160 56.329 0.005 0.000 1.209 427 c CB 0.684 43.200 42.510 0.011 0.000 1.546 427 c HN 1.092 nan 8.230 nan 0.000 0.450 428 R N 0.590 121.079 120.500 -0.017 0.000 2.500 428 R HA 0.507 4.838 4.340 -0.015 0.000 0.275 428 R C 1.062 177.351 176.300 -0.019 0.000 1.051 428 R CA -0.400 55.684 56.100 -0.026 0.000 1.088 428 R CB 1.103 31.376 30.300 -0.045 0.000 1.063 428 R HN 0.590 nan 8.270 nan 0.000 0.511 429 V N 1.086 120.989 119.914 -0.018 0.000 2.392 429 V HA -0.264 3.847 4.120 -0.015 0.000 0.249 429 V C 2.207 178.287 176.094 -0.022 0.000 1.059 429 V CA 2.495 64.785 62.300 -0.017 0.000 1.051 429 V CB -0.727 31.087 31.823 -0.014 0.000 0.658 429 V HN 1.016 nan 8.190 nan 0.000 0.455 430 T N -3.233 111.304 114.554 -0.027 0.000 3.113 430 T HA -0.114 4.227 4.350 -0.015 0.000 0.263 430 T C 1.309 175.995 174.700 -0.023 0.000 1.143 430 T CA 0.954 63.037 62.100 -0.028 0.000 1.090 430 T CB -0.357 68.490 68.868 -0.035 0.000 0.922 430 T HN 0.390 nan 8.240 nan 0.000 0.521 431 D N 2.261 122.649 120.400 -0.020 0.000 2.219 431 D HA 0.167 4.798 4.640 -0.015 0.000 0.205 431 D C 1.144 177.438 176.300 -0.010 0.000 0.970 431 D CA 0.658 54.651 54.000 -0.013 0.000 0.851 431 D CB -0.387 40.407 40.800 -0.009 0.000 0.943 431 D HN 0.671 nan 8.370 nan 0.000 0.488 432 A N 1.795 124.607 122.820 -0.013 0.000 2.371 432 A HA 0.379 4.690 4.320 -0.015 0.000 0.257 432 A C -2.168 175.405 177.584 -0.018 0.000 1.089 432 A CA -1.011 51.018 52.037 -0.014 0.000 0.794 432 A CB 0.087 19.077 19.000 -0.017 0.000 1.029 432 A HN -0.058 nan 8.150 nan 0.000 0.488 433 P HA 0.123 nan 4.420 nan 0.000 0.271 433 P C 0.235 177.519 177.300 -0.027 0.000 1.218 433 P CA 0.132 63.220 63.100 -0.019 0.000 0.780 433 P CB 0.462 32.152 31.700 -0.017 0.000 0.901 434 c N 1.999 120.583 118.600 -0.026 0.000 3.899 434 c HA -0.121 4.441 4.570 -0.015 0.000 0.297 434 c C 0.944 175.010 174.090 -0.040 0.000 1.371 434 c CA 1.423 57.734 56.329 -0.030 0.000 2.088 434 c CB -2.989 39.500 42.510 -0.034 0.000 1.346 434 c HN 0.711 nan 8.230 nan 0.000 0.658 435 S N 1.284 116.962 115.700 -0.035 0.000 2.740 435 S HA 0.298 4.759 4.470 -0.015 0.000 0.244 435 S C -0.052 174.528 174.600 -0.033 0.000 1.101 435 S CA -0.321 57.854 58.200 -0.042 0.000 1.123 435 S CB -0.246 62.929 63.200 -0.041 0.000 1.012 435 S HN 0.733 nan 8.310 nan 0.000 0.491 436 N N 1.832 120.516 118.700 -0.026 0.000 2.529 436 N HA 0.291 5.022 4.740 -0.015 0.000 0.278 436 N C -0.289 175.210 175.510 -0.018 0.000 1.146 436 N CA 0.134 53.172 53.050 -0.020 0.000 0.980 436 N CB 0.705 39.183 38.487 -0.014 0.000 1.124 436 N HN 0.482 nan 8.380 nan 0.000 0.458 437 M N 2.280 121.873 119.600 -0.013 0.000 2.162 437 M HA 0.147 4.618 4.480 -0.015 0.000 0.356 437 M C 1.146 177.444 176.300 -0.002 0.000 1.303 437 M CA -0.089 55.207 55.300 -0.007 0.000 1.116 437 M CB 0.831 33.431 32.600 0.000 0.000 1.632 437 M HN 0.316 nan 8.290 nan 0.000 0.469 438 L N 2.299 123.522 121.223 -0.001 0.000 2.591 438 L HA 0.196 4.527 4.340 -0.015 0.000 0.228 438 L C 1.228 178.098 176.870 -0.000 0.000 1.133 438 L CA 0.371 55.211 54.840 0.000 0.000 0.880 438 L CB 0.027 42.088 42.059 0.003 0.000 1.033 438 L HN 1.133 nan 8.230 nan 0.000 0.450 439 G N -2.109 106.692 108.800 0.003 0.000 2.559 439 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.202 439 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.202 439 G C 0.852 175.754 174.900 0.004 0.000 0.992 439 G CA -0.262 44.840 45.100 0.003 0.000 0.764 439 G HN -0.094 nan 8.290 nan 0.000 0.525 440 M N 0.158 119.761 119.600 0.006 0.000 2.099 440 M HA 0.189 4.660 4.480 -0.015 0.000 0.262 440 M C 2.467 178.775 176.300 0.012 0.000 1.067 440 M CA 1.600 56.904 55.300 0.007 0.000 1.124 440 M CB -1.178 31.427 32.600 0.009 0.000 1.353 440 M HN 0.373 nan 8.290 nan 0.000 0.410 441 L N 0.454 121.689 121.223 0.020 0.000 1.994 441 L HA -0.216 4.115 4.340 -0.015 0.000 0.208 441 L C 2.729 179.623 176.870 0.039 0.000 1.071 441 L CA 2.171 57.030 54.840 0.032 0.000 0.745 441 L CB -0.405 41.677 42.059 0.038 0.000 0.892 441 L HN 0.428 nan 8.230 nan 0.000 0.431 442 S N -0.907 114.815 115.700 0.037 0.000 2.402 442 S HA 0.033 4.494 4.470 -0.015 0.000 0.229 442 S C 1.652 176.262 174.600 0.016 0.000 1.021 442 S CA 0.784 59.008 58.200 0.041 0.000 0.974 442 S CB -0.316 62.907 63.200 0.038 0.000 0.800 442 S HN 0.879 nan 8.310 nan 0.000 0.484 443 G N 0.310 109.111 108.800 0.001 0.000 2.176 443 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.232 443 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.232 443 G C 0.447 175.336 174.900 -0.019 0.000 0.986 443 G CA 0.254 45.343 45.100 -0.018 0.000 0.643 443 G HN 0.449 nan 8.290 nan 0.000 0.522 444 L N 0.519 121.737 121.223 -0.009 0.000 2.362 444 L HA 0.341 4.672 4.340 -0.015 0.000 0.219 444 L C 1.613 178.475 176.870 -0.014 0.000 1.134 444 L CA 0.976 55.809 54.840 -0.011 0.000 0.807 444 L CB -0.112 41.944 42.059 -0.005 0.000 0.927 444 L HN 0.460 nan 8.230 nan 0.000 0.447 445 I N 0.297 120.860 120.570 -0.012 0.000 2.301 445 I HA 0.211 4.372 4.170 -0.015 0.000 0.292 445 I C 0.731 176.838 176.117 -0.016 0.000 1.046 445 I CA -0.411 60.881 61.300 -0.013 0.000 1.282 445 I CB 0.703 38.698 38.000 -0.008 0.000 1.409 445 I HN 0.019 nan 8.210 nan 0.000 0.484 446 A N 4.714 127.523 122.820 -0.018 0.000 2.346 446 A HA 0.108 4.419 4.320 -0.015 0.000 0.252 446 A C 1.036 178.607 177.584 -0.022 0.000 1.089 446 A CA -0.315 51.708 52.037 -0.023 0.000 0.797 446 A CB 0.242 19.230 19.000 -0.020 0.000 1.047 446 A HN 0.741 nan 8.150 nan 0.000 0.494 447 D N 0.468 120.845 120.400 -0.038 0.000 2.158 447 D HA -0.164 4.467 4.640 -0.015 0.000 0.197 447 D C 2.301 178.594 176.300 -0.011 0.000 0.995 447 D CA 2.167 56.138 54.000 -0.048 0.000 0.846 447 D CB -0.264 40.486 40.800 -0.083 0.000 0.941 447 D HN 0.637 nan 8.370 nan 0.000 0.456 448 S N -0.198 115.502 115.700 0.001 0.000 2.447 448 S HA -0.154 4.307 4.470 -0.015 0.000 0.233 448 S C 1.658 176.289 174.600 0.052 0.000 1.006 448 S CA 0.655 58.871 58.200 0.028 0.000 0.957 448 S CB -0.309 62.904 63.200 0.021 0.000 0.773 448 S HN 0.316 nan 8.310 nan 0.000 0.507 449 Q N 0.232 120.056 119.800 0.040 0.000 2.403 449 Q HA 0.365 4.696 4.340 -0.015 0.000 0.203 449 Q C -0.337 175.710 176.000 0.078 0.000 0.932 449 Q CA 0.236 56.072 55.803 0.055 0.000 0.945 449 Q CB 0.038 28.788 28.738 0.020 0.000 1.045 449 Q HN 0.614 nan 8.270 nan 0.000 0.511 450 I N 1.046 121.661 120.570 0.075 0.000 2.378 450 I HA 0.238 4.399 4.170 -0.015 0.000 0.291 450 I C -0.125 176.077 176.117 0.141 0.000 0.992 450 I CA -0.479 60.874 61.300 0.089 0.000 1.154 450 I CB 1.642 39.680 38.000 0.064 0.000 1.315 450 I HN -0.052 nan 8.210 nan 0.000 0.448 451 S N 4.387 120.159 115.700 0.120 0.000 2.656 451 S HA 0.979 5.440 4.470 -0.015 0.000 0.273 451 S C -0.946 173.602 174.600 -0.087 0.000 1.168 451 S CA -0.767 57.493 58.200 0.099 0.000 0.817 451 S CB 2.275 65.569 63.200 0.156 0.000 1.146 451 S HN 0.828 nan 8.310 nan 0.000 0.475 452 A N 0.482 123.115 122.820 -0.311 0.000 2.593 452 A HA 0.799 5.110 4.320 -0.015 0.000 0.290 452 A C 0.763 177.581 177.584 -1.278 0.000 1.126 452 A CA -0.146 51.401 52.037 -0.818 0.000 0.695 452 A CB 0.704 19.207 19.000 -0.828 0.000 1.290 452 A HN 1.606 nan 8.150 nan 0.000 0.414 453 S N 0.132 114.710 115.700 -1.869 0.000 2.368 453 S HA 0.123 4.584 4.470 -0.015 0.000 0.225 453 S C 0.915 175.121 174.600 -0.657 0.000 1.030 453 S CA 1.406 58.660 58.200 -1.576 0.000 0.999 453 S CB -0.622 61.700 63.200 -1.465 0.000 0.844 453 S HN 2.195 nan 8.310 nan 0.000 0.459 454 S N -1.464 113.970 115.700 -0.444 0.000 2.625 454 S HA 0.736 5.197 4.470 -0.015 0.000 0.271 454 S C -1.007 173.458 174.600 -0.225 0.000 1.161 454 S CA -0.777 57.251 58.200 -0.286 0.000 0.820 454 S CB 1.879 64.943 63.200 -0.226 0.000 1.137 454 S HN 0.166 nan 8.310 nan 0.000 0.470 455 T N 1.598 115.958 114.554 -0.322 0.000 2.883 455 T HA 0.454 4.795 4.350 -0.015 0.000 0.301 455 T C -1.237 173.262 174.700 -0.335 0.000 1.158 455 T CA -0.851 60.954 62.100 -0.492 0.000 1.007 455 T CB 1.686 69.996 68.868 -0.931 0.000 1.186 455 T HN 0.861 nan 8.240 nan 0.000 0.499 456 Q N 1.831 121.477 119.800 -0.256 0.000 2.304 456 Q HA 0.090 4.421 4.340 -0.015 0.000 0.301 456 Q C 0.784 176.725 176.000 -0.099 0.000 1.063 456 Q CA 0.197 55.931 55.803 -0.115 0.000 0.947 456 Q CB 0.724 29.460 28.738 -0.003 0.000 1.201 456 Q HN 0.838 nan 8.270 nan 0.000 0.389 457 E N 2.452 122.580 120.200 -0.121 0.000 2.150 457 E HA -0.126 4.215 4.350 -0.015 0.000 0.193 457 E C -0.564 175.721 176.600 -0.525 0.000 0.985 457 E CA 0.761 56.973 56.400 -0.313 0.000 0.814 457 E CB 0.249 29.729 29.700 -0.366 0.000 0.752 457 E HN 0.658 nan 8.360 nan 0.000 0.466 458 Y N -0.826 119.493 120.300 0.032 0.000 2.429 458 Y HA 0.342 4.883 4.550 -0.015 0.000 0.342 458 Y C 0.334 176.289 175.900 0.092 0.000 1.004 458 Y CA -0.949 57.182 58.100 0.052 0.000 1.075 458 Y CB 1.551 40.020 38.460 0.016 0.000 1.214 458 Y HN -0.109 nan 8.280 nan 0.000 0.455 459 L N 0.930 122.291 121.223 0.230 0.000 3.898 459 L HA -0.283 4.048 4.340 -0.015 0.000 0.407 459 L C -0.458 176.546 176.870 0.224 0.000 1.207 459 L CA 0.360 55.307 54.840 0.179 0.000 0.931 459 L CB -0.855 41.290 42.059 0.143 0.000 2.014 459 L HN 0.741 nan 8.230 nan 0.000 0.858 460 W N 1.919 123.250 121.300 0.051 0.000 2.322 460 W HA 0.534 5.185 4.660 -0.015 0.000 0.307 460 W C 0.088 176.636 176.519 0.050 0.000 1.220 460 W CA 0.075 57.457 57.345 0.063 0.000 1.210 460 W CB 1.483 30.975 29.460 0.053 0.000 1.223 460 W HN 0.092 nan 8.180 nan 0.000 0.511 461 S N 6.640 121.940 115.700 -0.667 0.000 2.521 461 S HA 0.414 4.875 4.470 -0.015 0.000 0.295 461 S C -1.720 171.999 174.600 -1.469 0.000 1.098 461 S CA -1.617 56.053 58.200 -0.885 0.000 0.999 461 S CB 2.177 65.137 63.200 -0.400 0.000 1.034 461 S HN 0.364 nan 8.310 nan 0.000 0.483 462 P HA -0.045 nan 4.420 nan 0.000 0.219 462 P C 1.243 178.260 177.300 -0.470 0.000 1.146 462 P CA 0.950 63.537 63.100 -0.855 0.000 0.808 462 P CB 0.095 31.631 31.700 -0.273 0.000 0.779 463 S N -0.658 114.825 115.700 -0.360 0.000 2.465 463 S HA -0.129 4.332 4.470 -0.015 0.000 0.241 463 S C 1.898 176.421 174.600 -0.129 0.000 1.000 463 S CA 1.029 59.117 58.200 -0.185 0.000 0.964 463 S CB -0.868 62.247 63.200 -0.142 0.000 0.763 463 S HN 0.176 nan 8.310 nan 0.000 0.512 464 A N 0.832 123.536 122.820 -0.194 0.000 2.125 464 A HA 0.151 4.462 4.320 -0.015 0.000 0.219 464 A C 2.069 179.727 177.584 0.124 0.000 1.156 464 A CA 1.390 53.433 52.037 0.010 0.000 0.671 464 A CB -0.528 18.549 19.000 0.129 0.000 0.794 464 A HN 0.511 nan 8.150 nan 0.000 0.459 465 A N -0.679 122.218 122.820 0.129 0.000 2.251 465 A HA 0.200 4.511 4.320 -0.015 0.000 0.209 465 A C 1.110 178.741 177.584 0.078 0.000 1.187 465 A CA -0.310 51.830 52.037 0.172 0.000 0.823 465 A CB -0.064 19.057 19.000 0.201 0.000 0.846 465 A HN 0.473 nan 8.150 nan 0.000 0.486 466 R N -0.047 120.479 120.500 0.043 0.000 2.298 466 R HA 0.310 4.641 4.340 -0.015 0.000 0.310 466 R C -0.482 175.837 176.300 0.032 0.000 1.068 466 R CA -0.695 55.421 56.100 0.026 0.000 0.957 466 R CB 0.705 31.012 30.300 0.012 0.000 1.003 466 R HN 0.323 nan 8.270 nan 0.000 0.454 467 L N 4.976 126.215 121.223 0.025 0.000 2.640 467 L HA -0.231 4.100 4.340 -0.015 0.000 0.280 467 L C 0.979 177.864 176.870 0.026 0.000 1.229 467 L CA 1.061 55.915 54.840 0.023 0.000 0.919 467 L CB 0.328 42.397 42.059 0.016 0.000 1.168 467 L HN 0.754 nan 8.230 nan 0.000 0.496 468 V N 1.308 121.236 119.914 0.023 0.000 0.516 468 V HA -0.483 3.628 4.120 -0.015 0.000 0.092 468 V C 1.880 177.993 176.094 0.032 0.000 2.243 468 V CA 2.329 64.641 62.300 0.020 0.000 3.573 468 V CB -2.005 29.827 31.823 0.015 0.000 0.862 468 V HN 1.047 nan 8.190 nan 0.000 0.902 469 S N -0.193 115.532 115.700 0.043 0.000 2.402 469 S HA -0.047 4.414 4.470 -0.015 0.000 0.229 469 S C 1.112 175.744 174.600 0.052 0.000 1.021 469 S CA 1.340 59.575 58.200 0.058 0.000 0.974 469 S CB -0.196 63.043 63.200 0.064 0.000 0.800 469 S HN 1.302 nan 8.310 nan 0.000 0.484 470 S N 1.257 116.983 115.700 0.044 0.000 2.560 470 S HA 0.186 4.647 4.470 -0.015 0.000 0.284 470 S C 0.895 175.532 174.600 0.062 0.000 1.327 470 S CA -0.597 57.633 58.200 0.049 0.000 1.055 470 S CB 0.379 63.612 63.200 0.055 0.000 0.868 470 S HN 0.449 nan 8.310 nan 0.000 0.506 471 R N 2.083 122.624 120.500 0.068 0.000 2.334 471 R HA 0.113 4.444 4.340 -0.015 0.000 0.220 471 R C 0.950 177.314 176.300 0.108 0.000 0.917 471 R CA 0.553 56.698 56.100 0.076 0.000 1.073 471 R CB 0.016 30.354 30.300 0.062 0.000 1.056 471 R HN 0.810 nan 8.270 nan 0.000 0.506 472 S N -1.707 114.072 115.700 0.132 0.000 4.274 472 S HA 0.599 5.060 4.470 -0.015 0.000 0.171 472 S C 0.350 175.038 174.600 0.148 0.000 1.154 472 S CA 0.026 58.349 58.200 0.205 0.000 1.145 472 S CB 1.441 64.814 63.200 0.290 0.000 1.986 472 S HN 0.241 nan 8.310 nan 0.000 0.795 473 G N 0.064 108.934 108.800 0.118 0.000 2.325 473 G HA2 0.352 4.303 3.960 -0.015 0.000 0.297 473 G HA3 0.352 4.303 3.960 -0.015 0.000 0.297 473 G C -2.297 172.553 174.900 -0.083 0.000 1.448 473 G CA -0.495 44.538 45.100 -0.111 0.000 0.838 473 G HN 0.831 nan 8.290 nan 0.000 0.579 474 W N 1.004 122.184 121.300 -0.201 0.000 2.266 474 W HA 0.734 5.385 4.660 -0.016 0.000 0.317 474 W C -1.386 174.805 176.519 -0.547 0.000 1.310 474 W CA -1.168 56.094 57.345 -0.138 0.000 1.207 474 W CB 0.353 29.767 29.460 -0.078 0.000 1.199 474 W HN 0.288 nan 8.180 nan 0.000 0.544 475 F N 7.797 127.267 119.950 -0.800 0.000 2.529 475 F HA 0.425 4.942 4.527 -0.017 0.000 0.320 475 F C -1.703 173.366 175.800 -1.218 0.000 1.118 475 F CA -2.534 54.885 58.000 -0.968 0.000 0.915 475 F CB 1.269 39.993 39.000 -0.460 0.000 1.161 475 F HN 0.161 nan 8.300 nan 0.000 0.445 476 P HA 0.142 nan 4.420 nan 0.000 0.275 476 P C 0.774 177.851 177.300 -0.373 0.000 1.270 476 P CA -0.400 62.310 63.100 -0.651 0.000 0.791 476 P CB 0.874 32.238 31.700 -0.560 0.000 1.089 477 R N 0.061 120.400 120.500 -0.269 0.000 2.081 477 R HA 0.011 4.342 4.340 -0.015 0.000 0.235 477 R C 0.278 176.473 176.300 -0.175 0.000 1.131 477 R CA 1.265 57.246 56.100 -0.199 0.000 0.960 477 R CB -0.322 29.879 30.300 -0.165 0.000 0.856 477 R HN 0.399 nan 8.270 nan 0.000 0.436 478 I N 1.582 122.042 120.570 -0.183 0.000 2.428 478 I HA 0.227 4.388 4.170 -0.015 0.000 0.279 478 I C -1.945 174.036 176.117 -0.227 0.000 1.040 478 I CA -2.223 58.980 61.300 -0.161 0.000 1.171 478 I CB 2.189 40.125 38.000 -0.105 0.000 1.312 478 I HN -0.034 nan 8.210 nan 0.000 0.470 479 P HA -0.151 nan 4.420 nan 0.000 0.221 479 P C 0.203 177.251 177.300 -0.420 0.000 1.145 479 P CA 1.039 63.918 63.100 -0.368 0.000 0.795 479 P CB 0.088 31.638 31.700 -0.250 0.000 0.775 480 Q N -0.032 119.653 119.800 -0.192 0.000 3.026 480 Q HA 0.376 4.707 4.340 -0.015 0.000 0.258 480 Q C 0.360 176.374 176.000 0.024 0.000 1.388 480 Q CA -0.135 55.666 55.803 -0.003 0.000 1.000 480 Q CB -0.169 28.611 28.738 0.071 0.000 1.634 480 Q HN 0.126 nan 8.270 nan 0.000 0.571 481 A N 1.818 124.586 122.820 -0.087 0.000 2.336 481 A HA 0.491 4.802 4.320 -0.015 0.000 0.291 481 A C 0.091 177.828 177.584 0.256 0.000 1.266 481 A CA -0.533 51.487 52.037 -0.029 0.000 0.891 481 A CB 0.651 19.509 19.000 -0.235 0.000 1.366 481 A HN 0.362 nan 8.150 nan 0.000 0.507 482 Q N 0.342 120.263 119.800 0.202 0.000 2.274 482 Q HA 0.364 4.695 4.340 -0.015 0.000 0.256 482 Q C -2.490 173.723 176.000 0.355 0.000 0.927 482 Q CA -2.191 53.762 55.803 0.251 0.000 0.939 482 Q CB 0.372 29.199 28.738 0.149 0.000 1.201 482 Q HN 0.291 nan 8.270 nan 0.000 0.426 483 P HA -0.044 nan 4.420 nan 0.000 0.260 483 P C 0.770 178.244 177.300 0.290 0.000 1.172 483 P CA 1.244 64.563 63.100 0.365 0.000 0.760 483 P CB 0.303 32.094 31.700 0.153 0.000 0.773 484 G N 2.818 111.838 108.800 0.368 0.000 2.179 484 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.260 484 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.260 484 G C 1.015 176.182 174.900 0.445 0.000 0.977 484 G CA 0.171 45.488 45.100 0.360 0.000 0.641 484 G HN 0.548 nan 8.290 nan 0.000 0.533 485 E N -0.034 120.382 120.200 0.360 0.000 2.190 485 E HA 0.041 4.382 4.350 -0.015 0.000 0.191 485 E C 0.604 177.378 176.600 0.289 0.000 0.978 485 E CA 0.500 57.082 56.400 0.303 0.000 0.839 485 E CB 0.104 29.909 29.700 0.175 0.000 0.787 485 E HN 0.572 nan 8.360 nan 0.000 0.473 486 E N 0.607 120.948 120.200 0.235 0.000 2.242 486 E HA 0.192 4.533 4.350 -0.015 0.000 0.275 486 E C -0.265 176.414 176.600 0.132 0.000 1.002 486 E CA -0.336 56.110 56.400 0.078 0.000 0.841 486 E CB 1.208 30.947 29.700 0.065 0.000 1.109 486 E HN 0.151 nan 8.360 nan 0.000 0.394 487 W N 1.443 122.654 121.300 -0.149 0.000 3.296 487 W HA 0.503 5.154 4.660 -0.015 0.000 0.314 487 W C -1.703 174.328 176.519 -0.813 0.000 1.238 487 W CA -0.980 56.017 57.345 -0.579 0.000 1.193 487 W CB 0.453 29.215 29.460 -1.164 0.000 1.383 487 W HN 0.292 nan 8.180 nan 0.000 0.545 488 L N 2.712 123.567 121.223 -0.612 0.000 2.313 488 L HA 0.419 4.750 4.340 -0.015 0.000 0.283 488 L C -0.143 176.605 176.870 -0.203 0.000 1.013 488 L CA -0.436 53.944 54.840 -0.766 0.000 0.816 488 L CB 1.760 43.229 42.059 -0.984 0.000 1.236 488 L HN 0.560 nan 8.230 nan 0.000 0.419 489 Q N 3.588 123.378 119.800 -0.018 0.000 2.282 489 Q HA 0.673 5.004 4.340 -0.015 0.000 0.260 489 Q C -1.778 174.275 176.000 0.089 0.000 0.964 489 Q CA -0.763 55.091 55.803 0.085 0.000 0.880 489 Q CB 1.901 30.757 28.738 0.197 0.000 1.286 489 Q HN 0.595 nan 8.270 nan 0.000 0.445 490 V N 3.609 123.595 119.914 0.120 0.000 2.444 490 V HA 0.191 4.302 4.120 -0.015 0.000 0.294 490 V C -0.786 175.382 176.094 0.122 0.000 1.022 490 V CA -0.826 61.533 62.300 0.098 0.000 0.850 490 V CB 1.706 33.563 31.823 0.057 0.000 0.992 490 V HN 0.779 nan 8.190 nan 0.000 0.426 491 D N 4.213 124.660 120.400 0.077 0.000 2.359 491 D HA 0.305 4.936 4.640 -0.015 0.000 0.230 491 D C 0.835 177.059 176.300 -0.125 0.000 1.118 491 D CA -0.211 53.732 54.000 -0.094 0.000 0.844 491 D CB 1.435 42.240 40.800 0.009 0.000 1.059 491 D HN 0.448 nan 8.370 nan 0.000 0.493 492 L N 3.126 124.240 121.223 -0.182 0.000 2.551 492 L HA 0.156 4.487 4.340 -0.015 0.000 0.228 492 L C 1.979 178.779 176.870 -0.117 0.000 1.153 492 L CA 0.561 55.334 54.840 -0.111 0.000 0.851 492 L CB -0.330 41.679 42.059 -0.083 0.000 0.959 492 L HN 0.753 nan 8.230 nan 0.000 0.451 493 G N 0.257 108.955 108.800 -0.169 0.000 2.336 493 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.233 493 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.233 493 G C 0.462 175.291 174.900 -0.118 0.000 1.053 493 G CA 0.352 45.381 45.100 -0.118 0.000 0.625 493 G HN 0.473 nan 8.290 nan 0.000 0.511 494 T N -1.669 112.812 114.554 -0.122 0.000 2.853 494 T HA 0.673 5.014 4.350 -0.015 0.000 0.311 494 T C -3.415 171.221 174.700 -0.106 0.000 1.307 494 T CA -0.930 61.107 62.100 -0.106 0.000 1.019 494 T CB 3.146 71.977 68.868 -0.061 0.000 1.264 494 T HN 0.194 nan 8.240 nan 0.000 0.497 495 P HA 0.354 nan 4.420 nan 0.000 0.266 495 P C -0.852 176.490 177.300 0.070 0.000 1.195 495 P CA -0.191 62.864 63.100 -0.077 0.000 0.768 495 P CB 0.398 31.948 31.700 -0.251 0.000 0.838 496 K N 1.133 121.618 120.400 0.141 0.000 2.444 496 K HA 0.433 4.744 4.320 -0.015 0.000 0.252 496 K C -0.425 176.299 176.600 0.207 0.000 0.993 496 K CA -0.631 55.756 56.287 0.167 0.000 0.847 496 K CB 1.443 33.990 32.500 0.078 0.000 1.340 496 K HN 0.237 nan 8.250 nan 0.000 0.446 497 T N 1.056 115.685 114.554 0.125 0.000 2.749 497 T HA 0.306 4.647 4.350 -0.015 0.000 0.295 497 T C 0.023 174.750 174.700 0.045 0.000 0.936 497 T CA -0.485 61.645 62.100 0.049 0.000 1.060 497 T CB 0.550 69.402 68.868 -0.027 0.000 0.904 497 T HN 0.120 nan 8.240 nan 0.000 0.500 498 V N 4.348 124.298 119.914 0.061 0.000 2.417 498 V HA 0.407 4.518 4.120 -0.015 0.000 0.291 498 V C 0.839 176.985 176.094 0.087 0.000 1.024 498 V CA -0.549 61.801 62.300 0.084 0.000 0.861 498 V CB 1.801 33.715 31.823 0.152 0.000 0.985 498 V HN 0.857 nan 8.190 nan 0.000 0.436 499 K N 2.196 122.541 120.400 -0.091 0.000 2.440 499 K HA 0.510 4.821 4.320 -0.015 0.000 0.207 499 K C 0.485 176.606 176.600 -0.799 0.000 1.112 499 K CA 0.503 56.618 56.287 -0.287 0.000 1.036 499 K CB 1.151 33.557 32.500 -0.156 0.000 0.935 499 K HN 0.940 nan 8.250 nan 0.000 0.564 500 G N 0.090 108.427 108.800 -0.771 0.000 2.430 500 G HA2 0.368 4.319 3.960 -0.015 0.000 0.300 500 G HA3 0.368 4.319 3.960 -0.015 0.000 0.300 500 G C -1.719 173.003 174.900 -0.298 0.000 1.330 500 G CA -0.406 44.154 45.100 -0.899 0.000 0.813 500 G HN 0.036 nan 8.290 nan 0.000 0.487 501 V N -2.268 117.563 119.914 -0.138 0.000 3.001 501 V HA 0.868 4.979 4.120 -0.015 0.000 0.314 501 V C -0.469 175.614 176.094 -0.018 0.000 1.099 501 V CA -1.260 61.031 62.300 -0.015 0.000 0.989 501 V CB 1.871 33.722 31.823 0.047 0.000 1.040 501 V HN 0.796 nan 8.190 nan 0.000 0.434 502 I N 3.452 124.012 120.570 -0.016 0.000 2.355 502 I HA 0.532 4.693 4.170 -0.015 0.000 0.288 502 I C -0.484 175.619 176.117 -0.023 0.000 0.999 502 I CA -0.336 60.961 61.300 -0.005 0.000 1.163 502 I CB 1.693 39.691 38.000 -0.003 0.000 1.316 502 I HN 0.637 nan 8.210 nan 0.000 0.454 503 I N 6.063 126.619 120.570 -0.023 0.000 2.460 503 I HA 0.426 4.587 4.170 -0.015 0.000 0.298 503 I C -0.705 175.416 176.117 0.008 0.000 0.989 503 I CA -0.157 61.107 61.300 -0.061 0.000 1.173 503 I CB 1.858 39.740 38.000 -0.197 0.000 1.338 503 I HN 0.677 nan 8.210 nan 0.000 0.456 504 Q N 3.878 123.688 119.800 0.018 0.000 2.456 504 Q HA 0.551 4.882 4.340 -0.015 0.000 0.284 504 Q C -0.684 175.363 176.000 0.077 0.000 1.061 504 Q CA -0.807 55.020 55.803 0.040 0.000 0.799 504 Q CB 2.230 30.982 28.738 0.024 0.000 1.445 504 Q HN 0.835 nan 8.270 nan 0.000 0.411 505 G N 0.222 109.085 108.800 0.105 0.000 2.563 505 G HA2 0.569 4.520 3.960 -0.015 0.000 0.283 505 G HA3 0.569 4.520 3.960 -0.015 0.000 0.283 505 G C -0.912 174.073 174.900 0.142 0.000 1.309 505 G CA -0.036 45.179 45.100 0.193 0.000 1.022 505 G HN 0.629 nan 8.290 nan 0.000 0.501 506 A N -0.643 122.267 122.820 0.149 0.000 2.310 506 A HA 0.691 5.002 4.320 -0.015 0.000 0.299 506 A C 0.627 178.360 177.584 0.248 0.000 1.147 506 A CA -0.550 51.546 52.037 0.098 0.000 0.818 506 A CB 0.674 19.620 19.000 -0.090 0.000 1.096 506 A HN 0.956 nan 8.150 nan 0.000 0.495 507 R N 1.544 122.186 120.500 0.237 0.000 2.867 507 R HA 0.864 5.195 4.340 -0.015 0.000 0.227 507 R C 0.367 176.756 176.300 0.149 0.000 1.372 507 R CA -0.108 56.139 56.100 0.247 0.000 1.083 507 R CB 0.277 30.744 30.300 0.278 0.000 1.596 507 R HN 2.174 nan 8.270 nan 0.000 0.522 508 G N -1.572 107.284 108.800 0.092 0.000 2.699 508 G HA2 0.349 4.300 3.960 -0.015 0.000 0.686 508 G HA3 0.349 4.300 3.960 -0.015 0.000 0.686 508 G C 0.210 175.112 174.900 0.003 0.000 1.301 508 G CA -0.280 44.855 45.100 0.059 0.000 0.816 508 G HN 1.732 nan 8.290 nan 0.000 0.595 513 T N 1.040 115.600 114.554 0.010 0.000 3.023 513 T HA 0.430 4.771 4.350 -0.015 0.000 0.249 513 T C 0.515 175.230 174.700 0.025 0.000 1.050 513 T CA 0.279 62.398 62.100 0.032 0.000 1.088 513 T CB 0.494 69.377 68.868 0.026 0.000 0.946 513 T HN 0.556 nan 8.240 nan 0.000 0.480 514 A N 1.823 124.641 122.820 -0.003 0.000 2.273 514 A HA 0.686 4.997 4.320 -0.015 0.000 0.315 514 A C 1.235 178.822 177.584 0.005 0.000 1.256 514 A CA -0.711 51.329 52.037 0.004 0.000 0.851 514 A CB 0.976 19.971 19.000 -0.009 0.000 1.172 514 A HN 0.119 nan 8.150 nan 0.000 0.508 515 V N 2.372 122.311 119.914 0.043 0.000 2.343 515 V HA -0.184 3.927 4.120 -0.015 0.000 0.247 515 V C 2.035 178.173 176.094 0.074 0.000 1.051 515 V CA 2.392 64.739 62.300 0.079 0.000 1.036 515 V CB -0.865 31.021 31.823 0.105 0.000 0.654 515 V HN 0.868 nan 8.190 nan 0.000 0.451 516 E N 0.581 120.808 120.200 0.046 0.000 2.427 516 E HA 0.103 4.444 4.350 -0.015 0.000 0.196 516 E C 2.077 178.683 176.600 0.010 0.000 1.028 516 E CA 0.857 57.277 56.400 0.033 0.000 0.864 516 E CB -0.441 29.273 29.700 0.023 0.000 0.813 516 E HN 0.601 nan 8.360 nan 0.000 0.514 517 A N 0.671 123.487 122.820 -0.007 0.000 2.168 517 A HA -0.018 4.293 4.320 -0.015 0.000 0.215 517 A C 0.723 178.285 177.584 -0.037 0.000 1.152 517 A CA 0.288 52.305 52.037 -0.033 0.000 0.716 517 A CB -0.123 18.844 19.000 -0.054 0.000 0.794 517 A HN 0.022 nan 8.150 nan 0.000 0.465 518 R N 0.244 120.739 120.500 -0.009 0.000 2.254 518 R HA 0.537 4.868 4.340 -0.015 0.000 0.318 518 R C -0.327 176.051 176.300 0.129 0.000 1.031 518 R CA 0.220 56.334 56.100 0.023 0.000 0.905 518 R CB 1.110 31.457 30.300 0.078 0.000 1.050 518 R HN 0.235 nan 8.270 nan 0.000 0.456 519 A N 4.592 127.509 122.820 0.162 0.000 2.260 519 A HA 0.649 4.960 4.320 -0.015 0.000 0.314 519 A C -0.720 177.014 177.584 0.250 0.000 1.257 519 A CA -0.558 51.552 52.037 0.121 0.000 0.871 519 A CB 0.016 19.127 19.000 0.185 0.000 1.166 519 A HN 0.709 nan 8.150 nan 0.000 0.522 520 F N 0.479 120.500 119.950 0.120 0.000 2.678 520 F HA 0.623 5.141 4.527 -0.015 0.000 0.308 520 F C -1.017 174.898 175.800 0.193 0.000 1.118 520 F CA -1.359 56.718 58.000 0.129 0.000 0.959 520 F CB 0.885 39.973 39.000 0.148 0.000 1.305 520 F HN 0.220 nan 8.300 nan 0.000 0.443 521 V N 3.191 123.325 119.914 0.366 0.000 2.530 521 V HA 0.374 4.485 4.120 -0.015 0.000 0.282 521 V C 0.726 177.103 176.094 0.470 0.000 1.048 521 V CA -0.300 62.228 62.300 0.380 0.000 0.997 521 V CB 1.103 33.121 31.823 0.325 0.000 0.987 521 V HN 0.916 nan 8.190 nan 0.000 0.477 522 R N 2.268 123.013 120.500 0.410 0.000 2.175 522 R HA 0.254 4.585 4.340 -0.015 0.000 0.202 522 R C 0.067 176.580 176.300 0.354 0.000 1.018 522 R CA 0.371 56.697 56.100 0.376 0.000 1.029 522 R CB 0.380 30.828 30.300 0.247 0.000 0.959 522 R HN 0.498 nan 8.270 nan 0.000 0.480 523 K N 0.563 121.183 120.400 0.367 0.000 2.502 523 K HA 0.350 4.661 4.320 -0.015 0.000 0.257 523 K C -1.130 175.772 176.600 0.503 0.000 0.938 523 K CA -0.645 55.847 56.287 0.341 0.000 0.819 523 K CB 2.565 35.169 32.500 0.173 0.000 1.333 523 K HN -0.081 nan 8.250 nan 0.000 0.434 524 F N -1.349 118.798 119.950 0.327 0.000 2.686 524 F HA 0.602 5.120 4.527 -0.014 0.000 0.311 524 F C -1.046 175.018 175.800 0.439 0.000 1.128 524 F CA -1.182 57.042 58.000 0.374 0.000 0.946 524 F CB 1.302 40.515 39.000 0.355 0.000 1.336 524 F HN 0.200 nan 8.300 nan 0.000 0.457 525 K N 1.360 122.110 120.400 0.583 0.000 2.185 525 K HA 0.834 5.145 4.320 -0.015 0.000 0.240 525 K C -1.561 175.470 176.600 0.718 0.000 0.983 525 K CA -1.277 55.343 56.287 0.556 0.000 0.873 525 K CB 2.636 35.403 32.500 0.445 0.000 1.118 525 K HN 0.505 nan 8.250 nan 0.000 0.441 526 V N 1.290 121.559 119.914 0.592 0.000 2.588 526 V HA 0.382 4.493 4.120 -0.015 0.000 0.304 526 V C -0.575 175.696 176.094 0.294 0.000 1.042 526 V CA -0.718 61.835 62.300 0.421 0.000 0.877 526 V CB 1.669 33.599 31.823 0.179 0.000 0.996 526 V HN 0.993 nan 8.190 nan 0.000 0.425 527 S N 3.920 119.724 115.700 0.173 0.000 2.638 527 S HA 0.947 5.408 4.470 -0.015 0.000 0.302 527 S C -1.093 173.710 174.600 0.337 0.000 1.096 527 S CA -0.690 57.517 58.200 0.012 0.000 0.953 527 S CB 2.243 65.155 63.200 -0.479 0.000 1.107 527 S HN 1.006 nan 8.310 nan 0.000 0.503 528 Y N -1.716 118.714 120.300 0.216 0.000 2.615 528 Y HA 0.873 5.414 4.550 -0.015 0.000 0.341 528 Y C -0.595 175.280 175.900 -0.041 0.000 1.089 528 Y CA -0.938 57.276 58.100 0.190 0.000 1.049 528 Y CB 1.327 39.844 38.460 0.095 0.000 1.296 528 Y HN 0.866 nan 8.280 nan 0.000 0.470 529 S N 0.901 116.552 115.700 -0.081 0.000 2.537 529 S HA 0.516 4.977 4.470 -0.015 0.000 0.271 529 S C -0.871 173.676 174.600 -0.089 0.000 1.148 529 S CA -0.726 57.192 58.200 -0.471 0.000 0.868 529 S CB 1.392 63.644 63.200 -1.580 0.000 1.115 529 S HN 0.897 nan 8.310 nan 0.000 0.461 530 L N 2.817 123.981 121.223 -0.098 0.000 2.425 530 L HA 0.280 4.611 4.340 -0.015 0.000 0.215 530 L C 2.073 178.939 176.870 -0.007 0.000 1.065 530 L CA 0.064 54.905 54.840 0.000 0.000 0.842 530 L CB -0.256 41.791 42.059 -0.021 0.000 1.033 530 L HN 0.575 nan 8.230 nan 0.000 0.474 531 N N 0.740 119.334 118.700 -0.178 0.000 2.120 531 N HA -0.138 4.593 4.740 -0.015 0.000 0.188 531 N C 1.556 176.854 175.510 -0.354 0.000 1.024 531 N CA 1.674 54.585 53.050 -0.232 0.000 0.852 531 N CB -0.051 38.248 38.487 -0.312 0.000 1.003 531 N HN 0.382 nan 8.380 nan 0.000 0.424 532 G N -0.306 108.016 108.800 -0.797 0.000 2.179 532 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.260 532 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.260 532 G C 1.070 175.623 174.900 -0.578 0.000 0.977 532 G CA 1.048 45.427 45.100 -1.203 0.000 0.641 532 G HN 0.471 nan 8.290 nan 0.000 0.533 533 K N -0.896 119.178 120.400 -0.543 0.000 2.585 533 K HA 0.175 4.486 4.320 -0.015 0.000 0.198 533 K C -0.491 175.964 176.600 -0.240 0.000 1.403 533 K CA 0.120 56.276 56.287 -0.218 0.000 1.021 533 K CB 0.632 33.042 32.500 -0.150 0.000 1.558 533 K HN 0.179 nan 8.250 nan 0.000 0.524 534 D N 0.259 120.407 120.400 -0.420 0.000 2.274 534 D HA 0.175 4.806 4.640 -0.015 0.000 0.239 534 D C -1.123 174.829 176.300 -0.579 0.000 1.104 534 D CA -0.059 53.749 54.000 -0.319 0.000 0.840 534 D CB 0.664 41.338 40.800 -0.210 0.000 1.100 534 D HN 0.012 nan 8.370 nan 0.000 0.477 535 W N 1.515 122.685 121.300 -0.216 0.000 2.475 535 W HA 0.303 4.954 4.660 -0.015 0.000 0.317 535 W C 0.538 176.849 176.519 -0.347 0.000 1.046 535 W CA -0.777 56.382 57.345 -0.310 0.000 1.215 535 W CB 1.554 30.819 29.460 -0.326 0.000 1.335 535 W HN 0.001 nan 8.180 nan 0.000 0.471 536 E N 2.379 122.363 120.200 -0.359 0.000 2.183 536 E HA 0.241 4.582 4.350 -0.015 0.000 0.271 536 E C -1.197 175.172 176.600 -0.385 0.000 0.919 536 E CA -1.117 55.047 56.400 -0.392 0.000 0.781 536 E CB 2.032 31.373 29.700 -0.597 0.000 1.140 536 E HN 0.368 nan 8.360 nan 0.000 0.402 537 Y N 1.130 121.371 120.300 -0.097 0.000 2.301 537 Y HA 0.208 4.749 4.550 -0.015 0.000 0.328 537 Y C 1.034 177.007 175.900 0.122 0.000 1.242 537 Y CA -0.317 57.794 58.100 0.018 0.000 1.323 537 Y CB 0.802 39.251 38.460 -0.019 0.000 1.266 537 Y HN 0.309 nan 8.280 nan 0.000 0.527 538 I N 3.851 124.634 120.570 0.356 0.000 2.496 538 I HA 0.037 4.198 4.170 -0.015 0.000 0.285 538 I C -0.207 176.010 176.117 0.167 0.000 1.080 538 I CA -0.416 61.034 61.300 0.249 0.000 1.404 538 I CB 0.501 38.574 38.000 0.122 0.000 1.403 538 I HN 0.427 nan 8.210 nan 0.000 0.539 539 Q N 4.512 124.379 119.800 0.110 0.000 2.222 539 Q HA 0.270 4.601 4.340 -0.015 0.000 0.252 539 Q C -0.668 175.325 176.000 -0.011 0.000 0.926 539 Q CA -0.581 55.249 55.803 0.045 0.000 0.899 539 Q CB 1.981 30.751 28.738 0.054 0.000 1.250 539 Q HN 0.432 nan 8.270 nan 0.000 0.441 540 D N 2.410 122.780 120.400 -0.050 0.000 2.295 540 D HA 0.165 4.796 4.640 -0.015 0.000 0.248 540 D C -1.662 174.617 176.300 -0.035 0.000 1.154 540 D CA -1.806 52.152 54.000 -0.071 0.000 0.857 540 D CB 1.440 42.180 40.800 -0.099 0.000 1.117 540 D HN 0.117 nan 8.370 nan 0.000 0.468 541 P HA -0.043 nan 4.420 nan 0.000 0.220 541 P C 1.139 178.431 177.300 -0.013 0.000 1.148 541 P CA 0.911 64.007 63.100 -0.007 0.000 0.803 541 P CB 0.536 32.237 31.700 0.001 0.000 0.782 542 R N -0.695 119.791 120.500 -0.024 0.000 2.051 542 R HA -0.020 4.311 4.340 -0.015 0.000 0.225 542 R C 2.244 178.528 176.300 -0.026 0.000 1.155 542 R CA 2.043 58.129 56.100 -0.023 0.000 0.945 542 R CB -1.356 28.927 30.300 -0.028 0.000 0.840 542 R HN 0.224 nan 8.270 nan 0.000 0.432 543 T N -1.327 113.204 114.554 -0.037 0.000 3.148 543 T HA 0.007 4.348 4.350 -0.015 0.000 0.253 543 T C 0.333 175.011 174.700 -0.036 0.000 1.134 543 T CA 0.037 62.113 62.100 -0.039 0.000 1.051 543 T CB -0.054 68.784 68.868 -0.051 0.000 0.959 543 T HN 0.270 nan 8.240 nan 0.000 0.525 544 Q N 0.505 120.287 119.800 -0.029 0.000 2.453 544 Q HA -0.189 4.142 4.340 -0.015 0.000 0.294 544 Q C -0.306 175.676 176.000 -0.030 0.000 1.295 544 Q CA 0.672 56.462 55.803 -0.022 0.000 0.853 544 Q CB -1.625 27.104 28.738 -0.016 0.000 1.193 544 Q HN 0.739 nan 8.270 nan 0.000 0.461 545 Q N -1.378 118.396 119.800 -0.045 0.000 2.590 545 Q HA 0.403 4.734 4.340 -0.015 0.000 0.295 545 Q C -2.693 173.258 176.000 -0.081 0.000 0.973 545 Q CA -2.512 53.250 55.803 -0.069 0.000 0.768 545 Q CB 2.072 30.760 28.738 -0.084 0.000 1.479 545 Q HN -0.145 nan 8.270 nan 0.000 0.419 546 P HA -0.127 nan 4.420 nan 0.000 0.257 546 P C -1.011 176.226 177.300 -0.106 0.000 1.162 546 P CA 0.666 63.692 63.100 -0.124 0.000 0.762 546 P CB 0.222 31.695 31.700 -0.377 0.000 0.753 547 K N 3.777 124.120 120.400 -0.094 0.000 2.412 547 K HA 0.115 4.426 4.320 -0.015 0.000 0.281 547 K C -0.428 175.998 176.600 -0.291 0.000 1.027 547 K CA -0.433 55.697 56.287 -0.263 0.000 0.989 547 K CB 0.106 32.322 32.500 -0.474 0.000 0.935 547 K HN 0.252 nan 8.250 nan 0.000 0.475 548 L N 6.709 127.764 121.223 -0.281 0.000 2.282 548 L HA 0.300 4.631 4.340 -0.015 0.000 0.287 548 L C -1.242 175.449 176.870 -0.298 0.000 1.075 548 L CA 0.092 54.819 54.840 -0.190 0.000 0.839 548 L CB -0.212 41.785 42.059 -0.102 0.000 1.219 548 L HN 0.502 nan 8.230 nan 0.000 0.434 549 F N 2.439 122.177 119.950 -0.353 0.000 2.412 549 F HA 0.258 4.776 4.527 -0.015 0.000 0.348 549 F C 0.913 176.524 175.800 -0.315 0.000 1.102 549 F CA -0.418 57.294 58.000 -0.481 0.000 1.196 549 F CB 0.716 39.038 39.000 -1.129 0.000 1.144 549 F HN 0.440 nan 8.300 nan 0.000 0.541 550 E N 1.935 122.205 120.200 0.116 0.000 2.384 550 E HA 0.329 4.670 4.350 -0.015 0.000 0.266 550 E C 0.385 177.226 176.600 0.401 0.000 1.012 550 E CA 0.199 56.724 56.400 0.209 0.000 0.901 550 E CB 0.777 30.584 29.700 0.178 0.000 0.967 550 E HN 0.670 nan 8.360 nan 0.000 0.435 551 G N 3.586 112.659 108.800 0.454 0.000 3.182 551 G HA2 0.204 4.155 3.960 -0.015 0.000 0.167 551 G HA3 0.204 4.155 3.960 -0.015 0.000 0.167 551 G C -0.563 174.552 174.900 0.358 0.000 1.537 551 G CA -0.591 44.830 45.100 0.535 0.000 1.046 551 G HN 0.647 nan 8.290 nan 0.000 0.580 552 N N -0.657 118.248 118.700 0.342 0.000 2.459 552 N HA 0.448 5.179 4.740 -0.015 0.000 0.288 552 N C 0.341 175.956 175.510 0.175 0.000 1.186 552 N CA -0.690 52.482 53.050 0.203 0.000 0.917 552 N CB 1.828 40.380 38.487 0.109 0.000 1.219 552 N HN 0.074 nan 8.380 nan 0.000 0.525 553 M N 0.424 120.021 119.600 -0.006 0.000 2.405 553 M HA 0.168 4.639 4.480 -0.015 0.000 0.292 553 M C -0.605 175.483 176.300 -0.352 0.000 1.111 553 M CA 0.357 55.636 55.300 -0.035 0.000 0.979 553 M CB -0.871 31.773 32.600 0.073 0.000 1.426 553 M HN 0.601 nan 8.290 nan 0.000 0.509 554 H N -0.919 117.646 119.070 -0.840 0.000 3.037 554 H HA 0.108 4.654 4.556 -0.017 0.000 0.336 554 H C -0.602 174.325 175.328 -0.668 0.000 1.323 554 H CA -0.284 55.348 56.048 -0.694 0.000 1.159 554 H CB 1.224 30.804 29.762 -0.303 0.000 1.882 554 H HN 0.162 nan 8.280 nan 0.000 0.535 555 Y N 1.786 121.590 120.300 -0.827 0.000 2.519 555 Y HA 0.112 4.651 4.550 -0.019 0.000 0.287 555 Y C 1.270 177.107 175.900 -0.105 0.000 1.128 555 Y CA 1.352 59.272 58.100 -0.299 0.000 1.282 555 Y CB 0.101 38.482 38.460 -0.131 0.000 1.027 555 Y HN 0.539 nan 8.280 nan 0.000 0.551 556 D N 0.132 120.169 120.400 -0.604 0.000 2.525 556 D HA 0.039 4.670 4.640 -0.015 0.000 0.248 556 D C 0.137 176.379 176.300 -0.096 0.000 1.000 556 D CA 0.514 54.324 54.000 -0.317 0.000 0.923 556 D CB 0.119 40.647 40.800 -0.454 0.000 1.101 556 D HN 0.113 nan 8.370 nan 0.000 0.493 557 T N 3.686 118.241 114.554 0.002 0.000 2.769 557 T HA 0.251 4.592 4.350 -0.015 0.000 0.293 557 T C -2.445 172.247 174.700 -0.013 0.000 0.931 557 T CA -1.002 61.070 62.100 -0.046 0.000 1.139 557 T CB 1.408 70.211 68.868 -0.108 0.000 0.881 557 T HN 0.169 nan 8.240 nan 0.000 0.532 558 P HA 0.408 nan 4.420 nan 0.000 0.276 558 P C -0.811 176.509 177.300 0.033 0.000 1.252 558 P CA -0.583 62.525 63.100 0.013 0.000 0.802 558 P CB 0.871 32.575 31.700 0.005 0.000 1.035 559 D N 0.657 121.090 120.400 0.056 0.000 2.863 559 D HA 0.366 4.997 4.640 -0.015 0.000 0.245 559 D C -0.222 176.130 176.300 0.086 0.000 1.211 559 D CA -0.216 53.833 54.000 0.083 0.000 0.888 559 D CB 1.938 42.815 40.800 0.128 0.000 1.483 559 D HN 0.223 nan 8.370 nan 0.000 0.533 560 I N 2.501 123.114 120.570 0.071 0.000 2.371 560 I HA 0.211 4.372 4.170 -0.015 0.000 0.290 560 I C 0.253 176.424 176.117 0.091 0.000 1.028 560 I CA -0.366 60.966 61.300 0.053 0.000 1.345 560 I CB 0.585 38.597 38.000 0.020 0.000 1.407 560 I HN -0.052 nan 8.210 nan 0.000 0.501 561 R N 7.024 127.581 120.500 0.095 0.000 2.422 561 R HA 0.475 4.806 4.340 -0.015 0.000 0.307 561 R C -0.619 175.674 176.300 -0.011 0.000 1.004 561 R CA -0.713 55.480 56.100 0.155 0.000 0.882 561 R CB 1.351 31.839 30.300 0.313 0.000 1.164 561 R HN 0.597 nan 8.270 nan 0.000 0.489 562 R N 1.994 122.483 120.500 -0.020 0.000 2.532 562 R HA 0.590 4.921 4.340 -0.015 0.000 0.272 562 R C -0.195 176.113 176.300 0.013 0.000 1.032 562 R CA -0.277 55.693 56.100 -0.216 0.000 1.089 562 R CB 0.851 31.082 30.300 -0.115 0.000 1.098 562 R HN 0.370 nan 8.270 nan 0.000 0.526 563 F N -2.305 117.737 119.950 0.153 0.000 2.754 563 F HA 0.388 4.906 4.527 -0.015 0.000 0.320 563 F C -0.784 175.074 175.800 0.097 0.000 1.156 563 F CA -1.696 56.419 58.000 0.191 0.000 0.950 563 F CB 0.332 39.520 39.000 0.313 0.000 1.388 563 F HN 0.166 nan 8.300 nan 0.000 0.485 564 D N 2.940 123.567 120.400 0.378 0.000 2.425 564 D HA 0.202 4.833 4.640 -0.015 0.000 0.247 564 D C -2.270 174.170 176.300 0.234 0.000 1.147 564 D CA -0.703 53.425 54.000 0.213 0.000 0.879 564 D CB 0.599 41.483 40.800 0.140 0.000 1.179 564 D HN 0.249 nan 8.370 nan 0.000 0.456 565 P HA 0.109 nan 4.420 nan 0.000 0.267 565 P C -0.338 176.979 177.300 0.029 0.000 1.200 565 P CA -0.149 63.001 63.100 0.082 0.000 0.772 565 P CB 0.493 32.200 31.700 0.013 0.000 0.855 566 I N -1.299 119.260 120.570 -0.018 0.000 2.827 566 I HA 0.577 4.738 4.170 -0.015 0.000 0.298 566 I C -3.001 173.066 176.117 -0.083 0.000 1.235 566 I CA -3.080 58.117 61.300 -0.171 0.000 1.021 566 I CB 2.136 39.755 38.000 -0.636 0.000 1.259 566 I HN 0.050 nan 8.210 nan 0.000 0.427 567 P HA 0.597 nan 4.420 nan 0.000 0.287 567 P C -1.051 176.372 177.300 0.206 0.000 1.281 567 P CA -0.111 63.115 63.100 0.211 0.000 0.781 567 P CB 1.435 33.361 31.700 0.376 0.000 0.903 568 A N 2.937 125.872 122.820 0.191 0.000 2.566 568 A HA 0.347 4.658 4.320 -0.015 0.000 0.297 568 A C 0.476 178.106 177.584 0.077 0.000 1.059 568 A CA -0.424 51.716 52.037 0.172 0.000 0.691 568 A CB 1.580 20.695 19.000 0.191 0.000 1.282 568 A HN 0.478 nan 8.150 nan 0.000 0.401 569 Q N 0.045 119.850 119.800 0.008 0.000 2.349 569 Q HA 0.235 4.566 4.340 -0.015 0.000 0.209 569 Q C -0.897 174.886 176.000 -0.362 0.000 0.920 569 Q CA 0.907 56.576 55.803 -0.223 0.000 0.901 569 Q CB 0.253 28.758 28.738 -0.388 0.000 1.021 569 Q HN 0.749 nan 8.270 nan 0.000 0.519 570 Y N -0.589 119.722 120.300 0.017 0.000 2.446 570 Y HA 0.580 5.121 4.550 -0.015 0.000 0.345 570 Y C -0.711 175.328 175.900 0.232 0.000 0.984 570 Y CA -1.174 56.989 58.100 0.105 0.000 1.058 570 Y CB 1.988 40.502 38.460 0.090 0.000 1.220 570 Y HN -0.308 nan 8.280 nan 0.000 0.455 571 V N 3.304 123.457 119.914 0.398 0.000 2.709 571 V HA 0.590 4.701 4.120 -0.015 0.000 0.308 571 V C -0.591 175.647 176.094 0.240 0.000 1.062 571 V CA -1.220 61.287 62.300 0.346 0.000 0.901 571 V CB 2.137 34.103 31.823 0.239 0.000 1.003 571 V HN 0.709 nan 8.190 nan 0.000 0.425 572 R N 2.297 122.892 120.500 0.157 0.000 2.562 572 R HA 0.786 5.117 4.340 -0.015 0.000 0.298 572 R C -1.478 174.860 176.300 0.063 0.000 0.961 572 R CA -0.651 55.400 56.100 -0.082 0.000 0.881 572 R CB 2.438 32.434 30.300 -0.508 0.000 1.159 572 R HN 0.515 nan 8.270 nan 0.000 0.450 573 V N 4.209 124.130 119.914 0.012 0.000 2.384 573 V HA 0.311 4.422 4.120 -0.015 0.000 0.287 573 V C -1.137 175.062 176.094 0.176 0.000 1.020 573 V CA -0.666 61.737 62.300 0.171 0.000 0.850 573 V CB 1.199 33.028 31.823 0.010 0.000 0.987 573 V HN 0.631 nan 8.190 nan 0.000 0.436 574 Y N 6.154 126.671 120.300 0.360 0.000 2.417 574 Y HA 0.429 4.971 4.550 -0.015 0.000 0.336 574 Y C -2.239 173.933 175.900 0.454 0.000 0.961 574 Y CA -2.806 55.530 58.100 0.393 0.000 1.215 574 Y CB 1.545 40.245 38.460 0.400 0.000 1.120 574 Y HN 0.495 nan 8.280 nan 0.000 0.499 575 P HA 0.048 nan 4.420 nan 0.000 0.271 575 P C 0.221 177.912 177.300 0.651 0.000 1.216 575 P CA 0.178 63.614 63.100 0.560 0.000 0.771 575 P CB 1.554 33.486 31.700 0.387 0.000 0.864 576 E N 3.066 123.625 120.200 0.599 0.000 2.378 576 E HA 0.116 4.457 4.350 -0.015 0.000 0.200 576 E C 0.144 176.803 176.600 0.099 0.000 0.882 576 E CA 0.656 57.288 56.400 0.387 0.000 1.061 576 E CB 0.523 30.374 29.700 0.252 0.000 1.049 576 E HN 0.200 nan 8.360 nan 0.000 0.494 577 R N -0.232 120.333 120.500 0.108 0.000 2.873 577 R HA 0.532 4.863 4.340 -0.015 0.000 0.264 577 R C -0.967 175.402 176.300 0.115 0.000 1.026 577 R CA -0.581 55.397 56.100 -0.204 0.000 1.002 577 R CB 1.370 31.606 30.300 -0.106 0.000 1.174 577 R HN 0.225 nan 8.270 nan 0.000 0.488 578 W N -1.620 119.686 121.300 0.010 0.000 3.057 578 W HA 0.351 5.002 4.660 -0.015 0.000 0.328 578 W C -0.612 175.784 176.519 -0.206 0.000 1.232 578 W CA -1.039 56.257 57.345 -0.083 0.000 1.187 578 W CB -0.248 29.174 29.460 -0.063 0.000 1.417 578 W HN 0.635 nan 8.180 nan 0.000 0.569 579 S N 0.427 116.015 115.700 -0.187 0.000 2.580 579 S HA 0.280 4.741 4.470 -0.015 0.000 0.266 579 S C -1.613 172.957 174.600 -0.050 0.000 1.354 579 S CA -0.097 57.877 58.200 -0.377 0.000 1.008 579 S CB 0.951 63.562 63.200 -0.981 0.000 0.898 579 S HN 0.440 nan 8.310 nan 0.000 0.555 580 P HA -0.082 nan 4.420 nan 0.000 0.217 580 P C 1.347 178.672 177.300 0.042 0.000 1.148 580 P CA 1.890 65.000 63.100 0.018 0.000 0.828 580 P CB -0.284 31.417 31.700 0.003 0.000 0.783 581 A N -1.333 121.492 122.820 0.008 0.000 2.172 581 A HA 0.366 4.677 4.320 -0.015 0.000 0.216 581 A C 1.243 178.829 177.584 0.002 0.000 1.154 581 A CA 1.202 53.240 52.037 0.002 0.000 0.701 581 A CB -1.159 17.838 19.000 -0.005 0.000 0.789 581 A HN 0.376 nan 8.150 nan 0.000 0.465 582 G N -1.474 107.356 108.800 0.051 0.000 2.549 582 G HA2 -0.081 3.870 3.960 -0.015 0.000 0.404 582 G HA3 -0.081 3.870 3.960 -0.015 0.000 0.404 582 G C -0.361 174.358 174.900 -0.302 0.000 1.292 582 G CA -0.480 44.547 45.100 -0.122 0.000 0.935 582 G HN 0.511 nan 8.290 nan 0.000 0.512 583 I N 1.629 121.779 120.570 -0.700 0.000 2.556 583 I HA 0.476 4.637 4.170 -0.015 0.000 0.284 583 I C 1.171 177.058 176.117 -0.383 0.000 1.114 583 I CA 1.143 62.093 61.300 -0.583 0.000 1.418 583 I CB 0.825 38.319 38.000 -0.843 0.000 1.394 583 I HN 0.997 nan 8.210 nan 0.000 0.552 584 G N 6.869 115.496 108.800 -0.288 0.000 2.753 584 G HA2 0.651 4.602 3.960 -0.015 0.000 0.295 584 G HA3 0.651 4.602 3.960 -0.015 0.000 0.295 584 G C -1.388 173.391 174.900 -0.201 0.000 1.437 584 G CA -0.516 44.321 45.100 -0.439 0.000 1.094 584 G HN 0.515 nan 8.290 nan 0.000 0.540 585 M N 1.868 121.348 119.600 -0.199 0.000 2.365 585 M HA 0.592 5.063 4.480 -0.015 0.000 0.288 585 M C -1.413 174.924 176.300 0.061 0.000 1.152 585 M CA -0.666 54.652 55.300 0.031 0.000 0.948 585 M CB 2.273 34.982 32.600 0.181 0.000 1.729 585 M HN 0.572 nan 8.290 nan 0.000 0.487 586 R N 2.233 122.764 120.500 0.052 0.000 2.854 586 R HA 0.922 5.253 4.340 -0.015 0.000 0.271 586 R C -1.849 174.466 176.300 0.025 0.000 0.996 586 R CA -0.902 55.229 56.100 0.052 0.000 0.961 586 R CB 2.569 32.895 30.300 0.044 0.000 1.182 586 R HN 0.641 nan 8.270 nan 0.000 0.479 587 L N 0.733 121.965 121.223 0.016 0.000 2.506 587 L HA 0.482 4.813 4.340 -0.015 0.000 0.257 587 L C -1.686 175.184 176.870 -0.001 0.000 0.964 587 L CA -0.406 54.428 54.840 -0.009 0.000 0.836 587 L CB 2.269 44.311 42.059 -0.028 0.000 1.384 587 L HN 0.658 nan 8.230 nan 0.000 0.410 588 E N 1.869 122.066 120.200 -0.006 0.000 2.367 588 E HA 0.761 5.102 4.350 -0.015 0.000 0.273 588 E C -1.949 174.652 176.600 0.002 0.000 0.903 588 E CA -0.558 55.842 56.400 0.001 0.000 0.764 588 E CB 2.358 32.060 29.700 0.003 0.000 1.252 588 E HN 0.367 nan 8.360 nan 0.000 0.446 589 V N 3.568 123.488 119.914 0.009 0.000 2.581 589 V HA 0.516 4.627 4.120 -0.015 0.000 0.303 589 V C -0.308 175.784 176.094 -0.003 0.000 1.041 589 V CA -0.788 61.523 62.300 0.019 0.000 0.907 589 V CB 1.338 33.190 31.823 0.047 0.000 0.994 589 V HN 0.608 nan 8.190 nan 0.000 0.442 590 L N 3.729 124.934 121.223 -0.030 0.000 2.329 590 L HA 0.962 5.293 4.340 -0.015 0.000 0.279 590 L C 0.680 177.521 176.870 -0.048 0.000 1.014 590 L CA 0.177 54.986 54.840 -0.051 0.000 0.814 590 L CB 1.681 43.685 42.059 -0.091 0.000 1.257 590 L HN 0.925 nan 8.230 nan 0.000 0.424 591 G N 0.854 109.636 108.800 -0.030 0.000 2.485 591 G HA2 0.503 4.454 3.960 -0.015 0.000 0.182 591 G HA3 0.503 4.454 3.960 -0.015 0.000 0.182 591 G C -1.281 173.613 174.900 -0.010 0.000 1.172 591 G CA 0.212 45.300 45.100 -0.020 0.000 0.996 591 G HN 0.949 nan 8.290 nan 0.000 0.496 592 c N -2.050 116.553 118.600 0.005 0.000 3.253 592 c HA 0.658 5.219 4.570 -0.015 0.000 0.361 592 c C -1.418 172.693 174.090 0.035 0.000 1.498 592 c CA -0.908 55.427 56.329 0.010 0.000 1.163 592 c CB 0.798 43.305 42.510 -0.004 0.000 1.687 592 c HN 0.724 nan 8.230 nan 0.000 0.430 593 D N 0.633 121.058 120.400 0.041 0.000 2.455 593 D HA 0.188 4.819 4.640 -0.015 0.000 0.241 593 D C -0.198 176.170 176.300 0.113 0.000 1.138 593 D CA 0.578 54.630 54.000 0.087 0.000 0.877 593 D CB 0.359 41.206 40.800 0.077 0.000 1.187 593 D HN 0.669 nan 8.370 nan 0.000 0.451 594 W N 2.977 124.271 121.300 -0.010 0.000 2.343 594 W HA 0.103 4.754 4.660 -0.015 0.000 0.337 594 W C 0.388 176.906 176.519 -0.003 0.000 1.320 594 W CA 0.376 57.717 57.345 -0.006 0.000 1.290 594 W CB 0.310 29.765 29.460 -0.008 0.000 1.206 594 W HN 0.372 nan 8.180 nan 0.000 0.565 595 T N 0.000 114.059 114.554 -0.825 0.000 3.816 595 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 595 T CA 0.000 61.569 62.100 -0.886 0.000 1.349 595 T CB 0.000 68.654 68.868 -0.356 0.000 0.612 595 T HN 0.000 nan 8.240 nan 0.000 0.658